FMO DATABASE

FMODB ID: V54Q1

Calculation Name: 4N7R-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4N7R

Chain ID: C

ChEMBL ID:

UniProt ID: Q9LU39

Base Structure: X-ray

Registration Date: 2023-09-20

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	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3154514.664252
FMO2-HF: Nuclear repulsion	3053337.553538
FMO2-HF: Total energy	-101177.110714
FMO2-MP2: Total energy	-101467.199654

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(C:55:SER)

Summations of interaction energy for fragment #1(C:55: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.
1.523	-2.77	6.466	3.968	-6.141	-0.02

Interaction energy analysis for fragmet #1(C:55:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : 0.002

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	C	57	HIS	0	0.035	-0.006	2.694	3.445	-1.547	2.821	5.375	-3.203	-0.016
4	C	58	LYS	1	0.887	0.950	4.389	-0.375	-0.250	-0.001	-0.011	-0.114	0.000
5	C	59	PRO	0	0.015	0.013	7.133	-0.259	-0.259	0.000	0.000	0.000	0.000
6	C	60	PHE	0	0.003	0.001	9.744	0.062	0.062	0.000	0.000	0.000	0.000
7	C	61	PRO	0	0.015	-0.010	10.242	0.068	0.068	0.000	0.000	0.000	0.000
8	C	62	ALA	0	0.021	0.018	13.222	0.032	0.032	0.000	0.000	0.000	0.000
9	C	63	GLU	-1	-0.718	-0.835	13.263	-0.367	-0.367	0.000	0.000	0.000	0.000
10	C	64	VAL	0	-0.030	0.019	12.618	0.030	0.030	0.000	0.000	0.000	0.000
11	C	65	SER	0	0.022	-0.016	15.737	0.013	0.013	0.000	0.000	0.000	0.000
12	C	66	ARG	1	0.792	0.898	18.981	0.109	0.109	0.000	0.000	0.000	0.000
13	C	67	SER	0	0.017	-0.021	17.625	0.004	0.004	0.000	0.000	0.000	0.000
14	C	68	ILE	0	-0.019	-0.002	17.939	0.012	0.012	0.000	0.000	0.000	0.000
15	C	69	MET	0	-0.037	-0.014	21.165	0.008	0.008	0.000	0.000	0.000	0.000
16	C	70	GLU	-1	-0.847	-0.916	23.259	-0.060	-0.060	0.000	0.000	0.000	0.000
17	C	71	LEU	0	-0.022	0.005	20.776	0.004	0.004	0.000	0.000	0.000	0.000
18	C	72	SER	0	-0.004	-0.003	24.569	0.005	0.005	0.000	0.000	0.000	0.000
19	C	73	SER	0	0.013	0.007	26.394	-0.007	-0.007	0.000	0.000	0.000	0.000
20	C	74	VAL	0	-0.014	-0.012	29.290	-0.002	-0.002	0.000	0.000	0.000	0.000
21	C	75	GLY	0	0.052	0.026	28.783	0.003	0.003	0.000	0.000	0.000	0.000
22	C	76	THR	0	-0.057	-0.025	29.374	0.001	0.001	0.000	0.000	0.000	0.000
23	C	77	LEU	0	0.006	0.010	30.215	-0.002	-0.002	0.000	0.000	0.000	0.000
24	C	78	SER	0	-0.026	-0.010	30.439	0.005	0.005	0.000	0.000	0.000	0.000
25	C	79	THR	0	-0.006	-0.010	32.772	-0.006	-0.006	0.000	0.000	0.000	0.000
26	C	80	LEU	0	0.042	0.024	35.842	0.003	0.003	0.000	0.000	0.000	0.000
27	C	81	THR	0	-0.060	-0.013	37.960	-0.002	-0.002	0.000	0.000	0.000	0.000
28	C	82	HIS	0	-0.008	-0.003	41.503	-0.002	-0.002	0.000	0.000	0.000	0.000
29	C	83	ASP	-1	-0.823	-0.907	44.831	0.000	0.000	0.000	0.000	0.000	0.000
30	C	84	GLY	0	-0.009	0.002	41.331	0.000	0.000	0.000	0.000	0.000	0.000
31	C	85	TRP	0	-0.054	-0.037	39.119	0.001	0.001	0.000	0.000	0.000	0.000
32	C	86	PRO	0	-0.019	-0.006	34.368	-0.002	-0.002	0.000	0.000	0.000	0.000
33	C	87	LEU	0	-0.007	-0.017	36.274	0.003	0.003	0.000	0.000	0.000	0.000
34	C	88	GLY	0	0.035	0.024	34.004	-0.003	-0.003	0.000	0.000	0.000	0.000
35	C	89	VAL	0	-0.070	-0.052	34.592	0.001	0.001	0.000	0.000	0.000	0.000
36	C	90	GLY	0	0.028	0.029	34.119	-0.001	-0.001	0.000	0.000	0.000	0.000
37	C	91	VAL	0	-0.054	-0.029	32.782	-0.003	-0.003	0.000	0.000	0.000	0.000
38	C	92	ARG	1	0.834	0.881	33.423	0.000	0.000	0.000	0.000	0.000	0.000
39	C	93	PHE	0	-0.057	-0.047	27.022	-0.003	-0.003	0.000	0.000	0.000	0.000
40	C	94	ALA	0	0.071	0.040	31.618	0.003	0.003	0.000	0.000	0.000	0.000
41	C	95	VAL	0	0.005	-0.003	26.695	0.000	0.000	0.000	0.000	0.000	0.000
42	C	96	ASP	-1	-0.745	-0.835	30.194	-0.068	-0.068	0.000	0.000	0.000	0.000
43	C	97	LYS	1	0.889	0.923	28.304	0.102	0.102	0.000	0.000	0.000	0.000
44	C	98	ASP	-1	-0.873	-0.935	27.034	-0.117	-0.117	0.000	0.000	0.000	0.000
45	C	99	GLY	0	0.028	0.019	25.492	-0.006	-0.006	0.000	0.000	0.000	0.000
46	C	100	THR	0	-0.023	-0.019	26.463	0.005	0.005	0.000	0.000	0.000	0.000
47	C	101	PRO	0	-0.018	0.005	28.056	0.004	0.004	0.000	0.000	0.000	0.000
48	C	102	VAL	0	0.005	-0.012	30.477	-0.001	-0.001	0.000	0.000	0.000	0.000
49	C	103	LEU	0	0.008	0.001	32.829	0.004	0.004	0.000	0.000	0.000	0.000
50	C	104	CYS	0	0.007	0.028	35.682	-0.002	-0.002	0.000	0.000	0.000	0.000
51	C	105	LEU	0	-0.036	-0.021	37.980	0.004	0.004	0.000	0.000	0.000	0.000
52	C	106	ASN	0	0.018	-0.007	40.343	-0.002	-0.002	0.000	0.000	0.000	0.000
53	C	107	ARG	1	0.949	0.987	40.276	-0.004	-0.004	0.000	0.000	0.000	0.000
54	C	108	SER	0	0.039	0.017	43.332	-0.001	-0.001	0.000	0.000	0.000	0.000
55	C	109	VAL	0	-0.020	-0.011	40.306	-0.001	-0.001	0.000	0.000	0.000	0.000
56	C	110	SER	0	-0.003	0.003	40.396	0.000	0.000	0.000	0.000	0.000	0.000
57	C	111	PRO	0	0.016	-0.005	42.638	-0.002	-0.002	0.000	0.000	0.000	0.000
58	C	112	ASP	-1	-0.783	-0.861	38.016	-0.025	-0.025	0.000	0.000	0.000	0.000
59	C	113	LYS	1	0.844	0.907	37.680	0.022	0.022	0.000	0.000	0.000	0.000
60	C	114	ARG	1	0.851	0.923	33.271	0.023	0.023	0.000	0.000	0.000	0.000
61	C	115	SER	0	-0.060	-0.036	32.457	0.005	0.005	0.000	0.000	0.000	0.000
62	C	116	ALA	0	0.017	-0.003	27.611	-0.005	-0.005	0.000	0.000	0.000	0.000
63	C	117	LEU	0	-0.031	-0.007	27.770	0.004	0.004	0.000	0.000	0.000	0.000
64	C	118	HIS	0	0.021	0.033	22.582	-0.016	-0.016	0.000	0.000	0.000	0.000
65	C	119	VAL	0	0.011	-0.003	24.461	0.000	0.000	0.000	0.000	0.000	0.000
66	C	120	GLN	0	-0.003	-0.007	22.448	-0.001	-0.001	0.000	0.000	0.000	0.000
67	C	121	LEU	0	0.034	0.022	18.829	-0.014	-0.014	0.000	0.000	0.000	0.000
68	C	122	GLU	-1	-0.920	-0.956	20.072	0.137	0.137	0.000	0.000	0.000	0.000
69	C	123	GLN	0	0.027	0.013	15.005	0.031	0.031	0.000	0.000	0.000	0.000
70	C	124	CYS	0	-0.011	-0.004	19.536	0.017	0.017	0.000	0.000	0.000	0.000
71	C	125	GLY	0	0.019	0.019	21.354	0.006	0.006	0.000	0.000	0.000	0.000
72	C	126	LEU	0	-0.051	-0.022	18.342	0.008	0.008	0.000	0.000	0.000	0.000
73	C	127	ARG	1	0.743	0.864	11.024	-0.406	-0.406	0.000	0.000	0.000	0.000
74	C	128	THR	0	-0.016	-0.009	18.354	-0.027	-0.027	0.000	0.000	0.000	0.000
75	C	129	PRO	0	0.005	0.017	15.292	-0.005	-0.005	0.000	0.000	0.000	0.000
76	C	130	GLN	0	-0.038	-0.024	17.684	-0.041	-0.041	0.000	0.000	0.000	0.000
77	C	131	CYS	0	-0.025	-0.002	18.549	0.000	0.000	0.000	0.000	0.000	0.000
78	C	132	THR	0	-0.014	-0.020	20.662	0.002	0.002	0.000	0.000	0.000	0.000
79	C	133	ILE	0	0.023	0.024	23.016	-0.011	-0.011	0.000	0.000	0.000	0.000
80	C	134	GLN	0	0.028	0.003	24.907	0.002	0.002	0.000	0.000	0.000	0.000
81	C	135	GLY	0	0.034	0.014	26.905	-0.010	-0.010	0.000	0.000	0.000	0.000
82	C	136	SER	0	-0.009	0.004	29.870	0.006	0.006	0.000	0.000	0.000	0.000
83	C	137	ILE	0	-0.052	-0.015	33.636	-0.001	-0.001	0.000	0.000	0.000	0.000
84	C	138	GLY	0	0.001	-0.010	35.709	0.001	0.001	0.000	0.000	0.000	0.000
85	C	139	ARG	1	0.886	0.943	38.519	0.019	0.019	0.000	0.000	0.000	0.000
86	C	140	PRO	0	-0.002	0.001	39.784	-0.002	-0.002	0.000	0.000	0.000	0.000
87	C	141	GLY	0	0.002	0.010	41.214	0.002	0.002	0.000	0.000	0.000	0.000
88	C	142	ASP	-1	-0.914	-0.955	43.121	-0.040	-0.040	0.000	0.000	0.000	0.000
89	C	143	ASP	-1	-0.804	-0.912	44.101	-0.027	-0.027	0.000	0.000	0.000	0.000
90	C	144	THR	0	0.003	-0.001	44.292	0.000	0.000	0.000	0.000	0.000	0.000
91	C	145	VAL	0	0.019	0.000	39.334	-0.001	-0.001	0.000	0.000	0.000	0.000
92	C	146	LEU	0	-0.008	0.014	40.268	0.000	0.000	0.000	0.000	0.000	0.000
93	C	147	LYS	1	0.812	0.881	41.776	0.026	0.026	0.000	0.000	0.000	0.000
94	C	148	ARG	1	0.821	0.899	33.828	0.056	0.056	0.000	0.000	0.000	0.000
95	C	149	LEU	0	-0.012	-0.001	35.681	-0.001	-0.001	0.000	0.000	0.000	0.000
96	C	150	SER	0	0.015	-0.027	38.020	0.002	0.002	0.000	0.000	0.000	0.000
97	C	151	ALA	0	-0.054	-0.021	39.329	0.002	0.002	0.000	0.000	0.000	0.000
98	C	152	THR	0	0.005	-0.012	34.020	0.000	0.000	0.000	0.000	0.000	0.000
99	C	153	TRP	0	-0.052	-0.027	35.153	0.001	0.001	0.000	0.000	0.000	0.000
100	C	154	ARG	1	0.812	0.863	37.136	0.023	0.023	0.000	0.000	0.000	0.000
101	C	155	GLU	-1	-0.998	-0.986	34.142	-0.037	-0.037	0.000	0.000	0.000	0.000
102	C	156	LYS	1	0.806	0.899	27.829	0.019	0.019	0.000	0.000	0.000	0.000
103	C	157	PHE	0	-0.027	-0.019	33.664	0.005	0.005	0.000	0.000	0.000	0.000
104	C	158	GLY	0	0.006	0.020	36.488	0.003	0.003	0.000	0.000	0.000	0.000
105	C	159	GLU	-1	-0.849	-0.875	39.328	0.000	0.000	0.000	0.000	0.000	0.000
106	C	160	GLU	-1	-0.799	-0.875	41.512	-0.019	-0.019	0.000	0.000	0.000	0.000
107	C	161	VAL	0	0.000	-0.010	41.274	0.002	0.002	0.000	0.000	0.000	0.000
108	C	162	LYS	1	0.836	0.900	44.527	0.007	0.007	0.000	0.000	0.000	0.000
109	C	163	GLU	-1	-0.690	-0.812	44.264	-0.022	-0.022	0.000	0.000	0.000	0.000
110	C	164	ASP	-1	-0.841	-0.891	44.253	-0.013	-0.013	0.000	0.000	0.000	0.000
111	C	165	SER	0	-0.079	-0.050	43.212	0.000	0.000	0.000	0.000	0.000	0.000
112	C	166	LEU	0	0.038	0.031	38.892	0.001	0.001	0.000	0.000	0.000	0.000
113	C	167	TYR	0	-0.057	-0.041	37.879	-0.002	-0.002	0.000	0.000	0.000	0.000
114	C	168	VAL	0	0.031	0.015	33.736	0.001	0.001	0.000	0.000	0.000	0.000
115	C	169	VAL	0	-0.017	-0.007	30.433	0.002	0.002	0.000	0.000	0.000	0.000
116	C	170	ALA	0	0.008	0.009	30.810	-0.004	-0.004	0.000	0.000	0.000	0.000
117	C	171	VAL	0	0.011	0.000	24.834	0.002	0.002	0.000	0.000	0.000	0.000
118	C	172	ASP	-1	-0.852	-0.928	27.574	-0.071	-0.071	0.000	0.000	0.000	0.000
119	C	173	ARG	1	0.786	0.887	22.343	0.049	0.049	0.000	0.000	0.000	0.000
120	C	174	VAL	0	0.014	0.006	20.131	0.012	0.012	0.000	0.000	0.000	0.000
121	C	175	LEU	0	-0.001	0.015	17.608	-0.019	-0.019	0.000	0.000	0.000	0.000
122	C	176	GLN	0	0.044	0.036	14.401	-0.025	-0.025	0.000	0.000	0.000	0.000
123	C	177	MET	0	0.000	-0.003	15.214	0.010	0.010	0.000	0.000	0.000	0.000
124	C	178	GLU	-1	-0.775	-0.869	9.381	0.772	0.772	0.000	0.000	0.000	0.000
125	C	179	ASP	-1	-0.766	-0.900	14.093	0.263	0.263	0.000	0.000	0.000	0.000
126	C	180	PHE	0	0.016	-0.005	16.953	-0.029	-0.029	0.000	0.000	0.000	0.000
127	C	181	MET	0	-0.068	-0.045	18.466	0.017	0.017	0.000	0.000	0.000	0.000
128	C	182	GLU	-1	-0.868	-0.897	13.310	0.367	0.367	0.000	0.000	0.000	0.000
129	C	183	ASP	-1	-0.907	-0.952	15.595	0.080	0.080	0.000	0.000	0.000	0.000
130	C	184	GLY	0	-0.020	-0.013	14.699	-0.024	-0.024	0.000	0.000	0.000	0.000
131	C	185	ILE	0	-0.044	-0.025	10.933	-0.026	-0.026	0.000	0.000	0.000	0.000
132	C	186	TRP	0	-0.016	-0.015	14.543	0.003	0.003	0.000	0.000	0.000	0.000
133	C	187	VAL	0	-0.006	-0.002	15.562	-0.035	-0.035	0.000	0.000	0.000	0.000
134	C	188	ALA	0	0.032	0.020	17.968	0.024	0.024	0.000	0.000	0.000	0.000
135	C	189	SER	0	0.032	0.010	21.009	-0.010	-0.010	0.000	0.000	0.000	0.000
136	C	190	SER	0	-0.042	-0.044	21.811	0.010	0.010	0.000	0.000	0.000	0.000
137	C	191	ASP	-1	-0.866	-0.921	17.968	-0.248	-0.248	0.000	0.000	0.000	0.000
138	C	192	TYR	0	-0.033	-0.053	19.538	-0.008	-0.008	0.000	0.000	0.000	0.000
139	C	193	LYS	1	0.913	0.977	20.646	0.119	0.119	0.000	0.000	0.000	0.000
140	C	194	ASN	0	-0.054	-0.038	21.614	0.020	0.020	0.000	0.000	0.000	0.000
141	C	195	ALA	0	-0.024	0.012	18.023	-0.017	-0.017	0.000	0.000	0.000	0.000
142	C	196	SER	0	-0.007	-0.008	19.149	0.028	0.028	0.000	0.000	0.000	0.000
143	C	197	PRO	0	-0.007	-0.006	18.478	-0.011	-0.011	0.000	0.000	0.000	0.000
144	C	198	ASP	-1	-0.758	-0.882	15.524	-0.116	-0.116	0.000	0.000	0.000	0.000
145	C	199	PRO	0	-0.029	-0.013	17.156	0.022	0.022	0.000	0.000	0.000	0.000
146	C	200	LEU	0	-0.006	-0.005	16.182	0.013	0.013	0.000	0.000	0.000	0.000
147	C	201	ARG	1	0.792	0.883	18.937	0.068	0.068	0.000	0.000	0.000	0.000
148	C	202	ASP	-1	-0.856	-0.924	19.903	-0.018	-0.018	0.000	0.000	0.000	0.000
149	C	203	ILE	0	-0.001	0.007	21.792	0.004	0.004	0.000	0.000	0.000	0.000
150	C	204	ALA	0	-0.023	0.004	18.127	0.011	0.011	0.000	0.000	0.000	0.000
151	C	205	GLU	-1	-0.888	-0.954	19.902	0.106	0.106	0.000	0.000	0.000	0.000
152	C	206	ASP	-1	-0.878	-0.933	22.005	0.056	0.056	0.000	0.000	0.000	0.000
153	C	207	ILE	0	-0.037	-0.024	19.116	0.007	0.007	0.000	0.000	0.000	0.000
154	C	208	VAL	0	0.020	0.011	17.441	0.015	0.015	0.000	0.000	0.000	0.000
155	C	209	ASN	0	-0.025	-0.010	20.171	0.023	0.023	0.000	0.000	0.000	0.000
156	C	210	GLN	0	-0.034	-0.014	23.728	-0.003	-0.003	0.000	0.000	0.000	0.000
157	C	211	ILE	0	0.038	0.026	18.464	0.003	0.003	0.000	0.000	0.000	0.000
158	C	212	ASN	0	-0.067	-0.063	19.498	0.029	0.029	0.000	0.000	0.000	0.000
159	C	213	ALA	0	-0.016	0.001	22.500	0.002	0.002	0.000	0.000	0.000	0.000
160	C	214	ASN	0	-0.117	-0.062	24.944	-0.011	-0.011	0.000	0.000	0.000	0.000
161	C	215	ASN	0	-0.025	-0.019	21.546	-0.012	-0.012	0.000	0.000	0.000	0.000
162	C	216	MET	0	0.019	0.011	21.525	0.027	0.027	0.000	0.000	0.000	0.000
163	C	217	GLU	-1	-0.850	-0.895	21.906	0.166	0.166	0.000	0.000	0.000	0.000
164	C	218	ASP	-1	-0.773	-0.883	19.725	0.175	0.175	0.000	0.000	0.000	0.000
165	C	219	ILE	0	-0.001	0.002	16.567	0.034	0.034	0.000	0.000	0.000	0.000
166	C	220	PHE	0	0.012	0.002	17.019	0.054	0.054	0.000	0.000	0.000	0.000
167	C	221	ARG	1	0.752	0.834	18.252	-0.150	-0.150	0.000	0.000	0.000	0.000
168	C	222	PHE	0	0.001	-0.009	14.019	0.035	0.035	0.000	0.000	0.000	0.000
169	C	223	CYS	0	-0.052	-0.026	13.699	0.105	0.105	0.000	0.000	0.000	0.000
170	C	224	ASN	0	-0.038	-0.005	14.765	0.021	0.021	0.000	0.000	0.000	0.000
171	C	225	VAL	0	-0.020	-0.014	15.279	0.016	0.016	0.000	0.000	0.000	0.000
172	C	226	TYR	0	-0.013	-0.017	11.042	0.012	0.012	0.000	0.000	0.000	0.000
173	C	227	VAL	0	-0.013	0.002	8.544	0.254	0.254	0.000	0.000	0.000	0.000
174	C	228	ASP	-1	-0.884	-0.917	9.759	0.615	0.615	0.000	0.000	0.000	0.000
175	C	229	LEU	0	-0.011	0.005	11.573	0.027	0.027	0.000	0.000	0.000	0.000
176	C	230	ASP	-1	-0.802	-0.871	13.645	0.456	0.456	0.000	0.000	0.000	0.000
177	C	231	PHE	0	-0.054	-0.046	13.915	-0.069	-0.069	0.000	0.000	0.000	0.000
178	C	232	VAL	0	0.003	0.005	18.193	0.016	0.016	0.000	0.000	0.000	0.000
179	C	233	VAL	0	0.009	0.007	16.681	-0.004	-0.004	0.000	0.000	0.000	0.000
180	C	234	SER	0	-0.030	-0.025	19.434	-0.021	-0.021	0.000	0.000	0.000	0.000
181	C	235	GLU	-1	-0.928	-0.959	20.405	0.191	0.191	0.000	0.000	0.000	0.000
182	C	236	THR	0	-0.052	-0.048	15.804	0.059	0.059	0.000	0.000	0.000	0.000
183	C	237	LYS	1	0.975	1.005	17.494	-0.219	-0.219	0.000	0.000	0.000	0.000
184	C	238	MET	0	-0.008	0.021	14.768	0.050	0.050	0.000	0.000	0.000	0.000
185	C	239	ILE	0	-0.027	-0.011	13.220	-0.039	-0.039	0.000	0.000	0.000	0.000
186	C	240	TRP	0	0.042	-0.005	13.615	-0.030	-0.030	0.000	0.000	0.000	0.000
187	C	241	MET	0	0.005	-0.002	13.553	0.031	0.031	0.000	0.000	0.000	0.000
188	C	242	ASP	-1	-0.806	-0.864	11.132	-0.075	-0.075	0.000	0.000	0.000	0.000
189	C	243	ARG	1	0.828	0.856	12.798	0.429	0.429	0.000	0.000	0.000	0.000
190	C	244	LEU	0	-0.014	-0.008	8.486	-0.061	-0.061	0.000	0.000	0.000	0.000
191	C	245	GLY	0	0.009	0.004	9.343	-0.051	-0.051	0.000	0.000	0.000	0.000
192	C	246	PHE	0	0.002	0.002	9.948	0.000	0.000	0.000	0.000	0.000	0.000
193	C	247	ASP	-1	-0.773	-0.854	9.310	0.625	0.625	0.000	0.000	0.000	0.000
194	C	248	LEU	0	-0.010	-0.003	11.057	-0.093	-0.093	0.000	0.000	0.000	0.000
195	C	249	ARG	1	0.837	0.910	12.056	-0.272	-0.272	0.000	0.000	0.000	0.000
196	C	250	VAL	0	0.009	-0.004	13.032	-0.042	-0.042	0.000	0.000	0.000	0.000
197	C	251	TRP	0	0.024	0.000	15.621	0.015	0.015	0.000	0.000	0.000	0.000
198	C	252	SER	0	0.035	0.020	17.854	0.000	0.000	0.000	0.000	0.000	0.000
199	C	253	PRO	0	-0.023	-0.019	19.897	-0.015	-0.015	0.000	0.000	0.000	0.000
200	C	254	ARG	1	0.800	0.881	15.888	-0.430	-0.430	0.000	0.000	0.000	0.000
201	C	255	GLY	0	0.017	0.016	18.869	-0.009	-0.009	0.000	0.000	0.000	0.000
202	C	256	VAL	0	-0.019	-0.007	16.507	0.005	0.005	0.000	0.000	0.000	0.000
203	C	257	TYR	0	-0.019	-0.024	11.748	0.011	0.011	0.000	0.000	0.000	0.000
204	C	258	ASP	-1	-0.754	-0.853	9.873	0.490	0.490	0.000	0.000	0.000	0.000
205	C	259	VAL	0	-0.022	-0.021	7.488	0.143	0.143	0.000	0.000	0.000	0.000
206	C	260	ARG	1	0.723	0.829	4.639	-0.365	-0.298	-0.001	-0.002	-0.065	0.000
207	C	261	ILE	0	0.010	-0.003	6.435	0.465	0.465	0.000	0.000	0.000	0.000
208	C	262	PRO	0	-0.024	-0.001	5.830	-0.179	-0.179	0.000	0.000	0.000	0.000
209	C	263	PHE	0	0.055	0.003	8.031	0.131	0.131	0.000	0.000	0.000	0.000
210	C	264	PRO	0	-0.040	-0.031	10.597	-0.101	-0.101	0.000	0.000	0.000	0.000
211	C	265	MET	0	-0.046	-0.024	12.501	-0.070	-0.070	0.000	0.000	0.000	0.000
212	C	266	GLU	-1	-0.857	-0.909	13.179	-0.386	-0.386	0.000	0.000	0.000	0.000
213	C	267	VAL	0	-0.057	-0.014	13.966	0.046	0.046	0.000	0.000	0.000	0.000
214	C	268	THR	0	-0.011	-0.016	16.602	-0.004	-0.004	0.000	0.000	0.000	0.000
215	C	269	ASP	-1	-0.779	-0.908	19.560	-0.047	-0.047	0.000	0.000	0.000	0.000
216	C	270	GLU	-1	-0.785	-0.867	20.585	0.013	0.013	0.000	0.000	0.000	0.000
217	C	271	LYS	1	0.885	0.945	22.128	0.049	0.049	0.000	0.000	0.000	0.000
218	C	272	GLY	0	0.000	-0.003	20.506	0.007	0.007	0.000	0.000	0.000	0.000
219	C	273	ALA	0	0.019	0.009	17.702	0.004	0.004	0.000	0.000	0.000	0.000
220	C	274	LYS	1	0.852	0.901	18.586	-0.015	-0.015	0.000	0.000	0.000	0.000
221	C	275	SER	0	-0.051	-0.013	21.341	0.016	0.016	0.000	0.000	0.000	0.000
222	C	276	SER	0	0.011	0.007	15.305	0.017	0.017	0.000	0.000	0.000	0.000
223	C	277	PHE	0	0.039	0.011	16.306	0.021	0.021	0.000	0.000	0.000	0.000
224	C	278	ASN	0	0.009	-0.004	17.924	0.029	0.029	0.000	0.000	0.000	0.000
225	C	279	GLY	0	-0.001	0.007	19.831	0.008	0.008	0.000	0.000	0.000	0.000
226	C	280	MET	0	-0.028	0.004	11.683	-0.009	-0.009	0.000	0.000	0.000	0.000
227	C	281	SER	0	0.019	-0.007	17.380	0.035	0.035	0.000	0.000	0.000	0.000
228	C	282	GLN	0	-0.076	-0.040	20.243	0.011	0.011	0.000	0.000	0.000	0.000
229	C	283	LEU	0	0.026	0.017	16.445	0.004	0.004	0.000	0.000	0.000	0.000
230	C	284	ALA	0	0.007	0.004	17.678	0.016	0.016	0.000	0.000	0.000	0.000
231	C	285	TRP	0	0.036	0.008	19.283	0.005	0.005	0.000	0.000	0.000	0.000
232	C	286	GLU	-1	-0.792	-0.895	22.732	0.081	0.081	0.000	0.000	0.000	0.000
233	C	287	VAL	0	-0.030	-0.005	18.696	-0.002	-0.002	0.000	0.000	0.000	0.000
234	C	288	GLU	-1	-0.807	-0.856	21.788	0.195	0.195	0.000	0.000	0.000	0.000
235	C	289	LYS	1	0.687	0.839	23.228	-0.156	-0.156	0.000	0.000	0.000	0.000
236	C	290	SER	0	-0.043	-0.023	24.930	-0.010	-0.010	0.000	0.000	0.000	0.000
237	C	291	TYR	0	-0.068	-0.031	25.933	-0.011	-0.011	0.000	0.000	0.000	0.000
238	C	292	CYS	0	-0.050	-0.025	21.862	-0.017	-0.017	0.000	0.000	0.000	0.000
239	C	293	PRO	0	-0.008	-0.001	20.617	0.016	0.016	0.000	0.000	0.000	0.000
240	C	294	ALA	0	0.020	-0.005	16.528	0.001	0.001	0.000	0.000	0.000	0.000
241	C	295	ASP	-1	-0.946	-0.966	16.536	0.137	0.137	0.000	0.000	0.000	0.000
242	C	296	PHE	0	-0.004	0.003	12.036	-0.005	-0.005	0.000	0.000	0.000	0.000
243	C	297	ASN	0	-0.054	-0.034	9.180	0.103	0.103	0.000	0.000	0.000	0.000
244	C	298	LYS	1	0.830	0.926	9.331	-0.553	-0.553	0.000	0.000	0.000	0.000
245	C	299	VAL	0	0.001	-0.002	4.106	0.263	0.423	0.000	-0.034	-0.126	0.000
246	C	300	LYS	1	0.886	0.903	5.248	-1.722	-1.722	0.000	0.000	0.000	0.000
247	C	301	LEU	0	-0.048	-0.005	2.093	-1.952	-1.629	3.648	-1.358	-2.612	-0.004
248	C	302	LEU	0	0.022	0.013	4.797	-0.115	-0.091	-0.001	-0.002	-0.021	0.000
249	C	303	LYS	1	0.781	0.873	7.800	-0.632	-0.632	0.000	0.000	0.000	0.000
250	C	304	GLN	0	0.007	0.014	9.602	-0.040	-0.040	0.000	0.000	0.000	0.000
251	C	305	VAL	0	-0.013	-0.004	13.305	-0.016	-0.016	0.000	0.000	0.000	0.000
252	C	306	VAL	0	0.005	0.007	16.057	-0.015	-0.015	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:55:SER)