FMO DATABASE

FMODB ID: V5811

Calculation Name: 5CDD-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CDD

Chain ID: B

ChEMBL ID:

UniProt ID: D1FK67

Base Structure: X-ray

Registration Date: 2023-06-21

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	301
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3794230.067902
FMO2-HF: Nuclear repulsion	3676431.883229
FMO2-HF: Total energy	-117798.184673
FMO2-MP2: Total energy	-118138.363795

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(B:1:SER)

Summations of interaction energy for fragment #1(B: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.
-0.839	0.702	-0.017	-0.638	-0.886	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.001

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	B	3	PRO	0	0.015	0.025	3.795	-2.399	-0.922	-0.016	-0.631	-0.830	-0.001
4	B	4	ARG	1	0.982	0.988	4.644	0.663	0.727	-0.001	-0.007	-0.056	0.000
5	B	5	ASN	0	0.026	-0.024	6.642	0.413	0.413	0.000	0.000	0.000	0.000
6	B	6	GLN	0	-0.020	-0.008	8.840	-0.172	-0.172	0.000	0.000	0.000	0.000
7	B	7	GLN	0	-0.011	0.020	11.835	0.015	0.015	0.000	0.000	0.000	0.000
8	B	8	GLN	0	0.003	0.013	13.755	-0.057	-0.057	0.000	0.000	0.000	0.000
9	B	9	VAL	0	0.022	0.007	16.437	0.038	0.038	0.000	0.000	0.000	0.000
10	B	10	CYS	0	-0.019	-0.015	17.855	-0.006	-0.006	0.000	0.000	0.000	0.000
11	B	11	PRO	0	-0.013	0.002	20.081	-0.009	-0.009	0.000	0.000	0.000	0.000
12	B	12	LEU	0	0.069	0.017	21.862	0.013	0.013	0.000	0.000	0.000	0.000
13	B	13	GLN	0	-0.013	-0.006	24.319	-0.009	-0.009	0.000	0.000	0.000	0.000
14	B	14	ASN	0	-0.039	-0.017	26.335	0.017	0.017	0.000	0.000	0.000	0.000
15	B	15	VAL	0	-0.001	0.001	28.425	-0.012	-0.012	0.000	0.000	0.000	0.000
16	B	16	PRO	0	0.033	0.012	29.214	0.008	0.008	0.000	0.000	0.000	0.000
17	B	17	ALA	0	0.026	0.018	31.021	-0.008	-0.008	0.000	0.000	0.000	0.000
18	B	18	TRP	0	0.006	0.000	32.009	-0.008	-0.008	0.000	0.000	0.000	0.000
19	B	19	GLY	0	0.025	0.013	33.830	0.005	0.005	0.000	0.000	0.000	0.000
20	B	20	TYR	0	0.023	0.005	36.590	0.001	0.001	0.000	0.000	0.000	0.000
21	B	21	SER	0	-0.037	-0.019	37.734	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	22	LEU	0	-0.055	-0.014	37.569	-0.004	-0.004	0.000	0.000	0.000	0.000
23	B	23	TYR	0	0.062	0.023	40.241	0.003	0.003	0.000	0.000	0.000	0.000
24	B	24	LYS	1	0.927	0.973	37.779	-0.113	-0.113	0.000	0.000	0.000	0.000
25	B	25	GLY	0	-0.004	-0.009	34.857	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	26	ILE	0	-0.019	-0.010	28.893	0.002	0.002	0.000	0.000	0.000	0.000
27	B	27	ASP	-1	-0.827	-0.878	31.867	0.135	0.135	0.000	0.000	0.000	0.000
28	B	28	MET	0	-0.042	-0.033	25.509	0.015	0.015	0.000	0.000	0.000	0.000
29	B	29	SER	0	-0.083	-0.053	29.738	0.004	0.004	0.000	0.000	0.000	0.000
30	B	30	VAL	0	0.005	-0.006	27.976	0.008	0.008	0.000	0.000	0.000	0.000
31	B	31	PRO	0	0.019	0.025	29.416	-0.012	-0.012	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.017	-0.012	31.504	0.006	0.006	0.000	0.000	0.000	0.000
33	B	33	ALA	0	-0.004	-0.014	32.425	-0.009	-0.009	0.000	0.000	0.000	0.000
34	B	34	TYR	0	-0.046	-0.015	31.262	0.004	0.004	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.840	-0.926	30.086	0.211	0.211	0.000	0.000	0.000	0.000
36	B	36	PRO	0	-0.046	-0.036	26.573	-0.007	-0.007	0.000	0.000	0.000	0.000
37	B	37	ASN	0	-0.072	-0.040	28.545	0.003	0.003	0.000	0.000	0.000	0.000
38	B	38	ASN	0	-0.066	-0.020	31.904	-0.013	-0.013	0.000	0.000	0.000	0.000
39	B	39	GLU	-1	-0.907	-0.958	34.946	0.148	0.148	0.000	0.000	0.000	0.000
40	B	40	LEU	0	-0.058	-0.015	37.993	-0.004	-0.004	0.000	0.000	0.000	0.000
41	B	41	GLY	0	0.024	0.014	41.613	0.004	0.004	0.000	0.000	0.000	0.000
42	B	42	ASP	-1	-0.887	-0.946	44.070	0.092	0.092	0.000	0.000	0.000	0.000
43	B	43	LEU	0	0.010	-0.018	46.710	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.937	0.980	49.830	-0.084	-0.084	0.000	0.000	0.000	0.000
45	B	45	ASP	-1	-0.940	-0.975	51.334	0.075	0.075	0.000	0.000	0.000	0.000
46	B	46	VAL	0	-0.087	-0.022	49.424	-0.001	-0.001	0.000	0.000	0.000	0.000
47	B	47	PHE	0	-0.010	-0.020	51.011	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	48	PRO	0	-0.023	-0.011	55.484	0.001	0.001	0.000	0.000	0.000	0.000
49	B	49	SER	0	-0.004	0.010	57.321	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.005	0.004	56.994	0.002	0.002	0.000	0.000	0.000	0.000
51	B	51	VAL	0	-0.047	-0.032	56.772	0.001	0.001	0.000	0.000	0.000	0.000
52	B	52	ASP	-1	-0.861	-0.932	51.135	0.077	0.077	0.000	0.000	0.000	0.000
53	B	53	GLU	-1	-0.932	-0.991	54.414	0.059	0.059	0.000	0.000	0.000	0.000
54	B	54	MET	0	-0.027	-0.014	50.931	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	55	ALA	0	-0.004	0.019	53.294	0.001	0.001	0.000	0.000	0.000	0.000
56	B	56	ILE	0	0.048	0.005	52.953	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	57	GLY	0	-0.015	-0.012	56.151	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	58	TYR	0	-0.005	0.017	57.862	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	59	VAL	0	0.026	0.011	56.551	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	60	CYS	0	-0.069	-0.042	59.178	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	61	GLY	0	0.070	0.042	61.922	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	62	ASN	0	-0.043	-0.012	63.286	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	63	PRO	0	-0.024	-0.017	65.189	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	64	ALA	0	0.046	0.018	68.367	0.000	0.000	0.000	0.000	0.000	0.000
65	B	65	VAL	0	-0.028	-0.006	70.294	0.000	0.000	0.000	0.000	0.000	0.000
66	B	66	LYS	1	0.847	0.941	69.939	-0.034	-0.034	0.000	0.000	0.000	0.000
67	B	67	HIS	0	0.037	0.045	74.217	0.000	0.000	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.038	0.010	78.022	0.001	0.001	0.000	0.000	0.000	0.000
69	B	69	LEU	0	-0.016	0.014	81.079	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	70	THR	0	-0.007	-0.012	84.024	0.000	0.000	0.000	0.000	0.000	0.000
71	B	71	TRP	0	-0.040	-0.013	87.735	0.000	0.000	0.000	0.000	0.000	0.000
72	B	72	LYS	1	1.018	0.987	90.085	-0.020	-0.020	0.000	0.000	0.000	0.000
73	B	73	THR	0	-0.009	0.007	93.747	0.000	0.000	0.000	0.000	0.000	0.000
74	B	74	THR	0	-0.028	-0.025	96.198	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	75	ASP	-1	-0.879	-0.921	92.168	0.021	0.021	0.000	0.000	0.000	0.000
76	B	76	ALA	0	-0.027	-0.022	94.719	0.000	0.000	0.000	0.000	0.000	0.000
77	B	77	ILE	0	0.013	-0.006	93.598	0.000	0.000	0.000	0.000	0.000	0.000
78	B	78	GLN	0	-0.007	-0.003	91.310	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	79	LYS	1	1.013	1.011	90.270	-0.021	-0.021	0.000	0.000	0.000	0.000
80	B	80	PRO	0	-0.036	-0.003	85.570	0.000	0.000	0.000	0.000	0.000	0.000
81	B	81	ILE	0	0.017	-0.017	85.871	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	82	ALA	0	-0.041	-0.023	85.844	0.000	0.000	0.000	0.000	0.000	0.000
83	B	83	ASN	0	-0.007	-0.012	81.069	0.000	0.000	0.000	0.000	0.000	0.000
84	B	84	GLY	0	0.005	0.022	83.580	0.000	0.000	0.000	0.000	0.000	0.000
85	B	85	ASP	-1	-0.910	-0.963	83.437	0.021	0.021	0.000	0.000	0.000	0.000
86	B	86	ASP	-1	-0.921	-0.950	79.106	0.025	0.025	0.000	0.000	0.000	0.000
87	B	87	TRP	0	-0.053	-0.057	76.173	0.000	0.000	0.000	0.000	0.000	0.000
88	B	88	GLY	0	-0.008	-0.012	79.025	0.000	0.000	0.000	0.000	0.000	0.000
89	B	89	GLY	0	0.025	0.020	79.901	0.000	0.000	0.000	0.000	0.000	0.000
90	B	90	VAL	0	0.003	-0.003	79.147	0.000	0.000	0.000	0.000	0.000	0.000
91	B	91	ILE	0	-0.004	-0.004	74.698	0.000	0.000	0.000	0.000	0.000	0.000
92	B	92	PRO	0	0.040	0.024	72.782	0.000	0.000	0.000	0.000	0.000	0.000
93	B	93	VAL	0	-0.033	0.002	71.068	0.001	0.001	0.000	0.000	0.000	0.000
94	B	94	GLY	0	0.028	-0.011	68.325	0.000	0.000	0.000	0.000	0.000	0.000
95	B	95	MET	0	-0.004	-0.002	59.860	0.000	0.000	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.020	0.002	63.622	0.000	0.000	0.000	0.000	0.000	0.000
97	B	97	CYS	0	-0.031	0.003	65.343	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	98	TYR	0	-0.009	-0.055	67.599	0.000	0.000	0.000	0.000	0.000	0.000
99	B	99	SER	0	-0.016	-0.005	70.955	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.760	0.868	70.572	-0.027	-0.027	0.000	0.000	0.000	0.000
101	B	101	SER	0	0.001	0.006	72.178	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	102	ILE	0	0.029	0.018	72.481	0.001	0.001	0.000	0.000	0.000	0.000
103	B	103	ARG	1	0.829	0.917	70.591	-0.027	-0.027	0.000	0.000	0.000	0.000
104	B	104	THR	0	0.046	0.013	73.401	0.000	0.000	0.000	0.000	0.000	0.000
105	B	105	ILE	0	-0.059	-0.017	71.650	0.000	0.000	0.000	0.000	0.000	0.000
106	B	106	LYS	1	0.994	0.988	75.899	-0.019	-0.019	0.000	0.000	0.000	0.000
107	B	107	ILE	0	-0.040	-0.014	72.204	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	SER	0	0.054	0.023	75.855	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	GLU	-1	-0.978	-0.989	78.651	0.015	0.015	0.000	0.000	0.000	0.000
110	B	110	THR	0	-0.049	-0.075	78.718	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	111	GLU	-1	-0.928	-0.922	73.546	0.019	0.019	0.000	0.000	0.000	0.000
112	B	112	ASN	0	-0.001	-0.005	76.627	0.000	0.000	0.000	0.000	0.000	0.000
113	B	113	ARG	1	0.942	0.980	67.680	-0.024	-0.024	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.891	-0.948	72.843	0.023	0.023	0.000	0.000	0.000	0.000
115	B	115	THR	0	-0.057	-0.028	67.428	0.001	0.001	0.000	0.000	0.000	0.000
116	B	116	GLU	-1	-0.803	-0.883	67.857	0.030	0.030	0.000	0.000	0.000	0.000
117	B	117	VAL	0	-0.038	-0.021	67.808	0.001	0.001	0.000	0.000	0.000	0.000
118	B	118	ILE	0	0.016	-0.010	65.582	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	119	ASP	-1	-0.875	-0.927	67.328	0.034	0.034	0.000	0.000	0.000	0.000
120	B	120	ALA	0	-0.023	-0.016	64.729	0.000	0.000	0.000	0.000	0.000	0.000
121	B	121	ALA	0	0.048	0.026	66.697	0.000	0.000	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.016	0.011	62.986	0.001	0.001	0.000	0.000	0.000	0.000
123	B	123	CYS	0	0.012	-0.001	61.861	0.001	0.001	0.000	0.000	0.000	0.000
124	B	124	GLU	-1	-0.746	-0.855	62.293	0.038	0.038	0.000	0.000	0.000	0.000
125	B	125	TYR	0	-0.047	-0.019	57.681	0.001	0.001	0.000	0.000	0.000	0.000
126	B	126	VAL	0	0.019	0.013	56.635	0.001	0.001	0.000	0.000	0.000	0.000
127	B	127	ALA	0	-0.004	-0.019	57.686	0.001	0.001	0.000	0.000	0.000	0.000
128	B	128	ASN	0	-0.050	-0.017	59.190	0.000	0.000	0.000	0.000	0.000	0.000
129	B	129	MET	0	0.006	-0.003	52.603	0.000	0.000	0.000	0.000	0.000	0.000
130	B	130	PHE	0	-0.054	-0.016	51.689	0.002	0.002	0.000	0.000	0.000	0.000
131	B	131	SER	0	0.030	0.048	54.738	-0.002	-0.002	0.000	0.000	0.000	0.000
132	B	132	TYR	0	-0.024	-0.027	55.818	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	133	TRP	0	-0.018	-0.004	57.939	0.003	0.003	0.000	0.000	0.000	0.000
134	B	134	ARG	1	0.923	0.949	60.348	-0.047	-0.047	0.000	0.000	0.000	0.000
135	B	135	ALA	0	-0.027	-0.006	61.393	0.002	0.002	0.000	0.000	0.000	0.000
136	B	136	THR	0	-0.002	0.006	63.935	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	137	MET	0	-0.037	0.006	67.061	0.001	0.001	0.000	0.000	0.000	0.000
138	B	138	CYS	0	-0.037	0.002	68.527	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	139	TYR	0	0.068	0.018	71.056	0.000	0.000	0.000	0.000	0.000	0.000
140	B	140	ARG	1	0.872	0.968	74.063	-0.035	-0.035	0.000	0.000	0.000	0.000
141	B	141	ILE	0	0.007	0.001	76.299	0.000	0.000	0.000	0.000	0.000	0.000
142	B	142	THR	0	-0.004	-0.021	79.797	0.000	0.000	0.000	0.000	0.000	0.000
143	B	143	VAL	0	-0.013	0.000	81.771	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	VAL	0	-0.021	-0.019	83.640	0.000	0.000	0.000	0.000	0.000	0.000
145	B	145	LYS	1	0.900	0.966	86.209	-0.026	-0.026	0.000	0.000	0.000	0.000
146	B	146	THR	0	0.002	-0.031	89.898	0.000	0.000	0.000	0.000	0.000	0.000
147	B	147	ALA	0	-0.005	-0.020	92.612	0.000	0.000	0.000	0.000	0.000	0.000
148	B	148	PHE	0	-0.012	-0.009	94.340	0.000	0.000	0.000	0.000	0.000	0.000
149	B	149	HIS	0	0.002	0.040	93.227	0.000	0.000	0.000	0.000	0.000	0.000
150	B	150	THR	0	0.027	0.016	94.514	0.000	0.000	0.000	0.000	0.000	0.000
151	B	151	GLY	0	0.074	0.026	94.199	0.000	0.000	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.868	0.944	91.197	-0.022	-0.022	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.024	0.021	85.453	0.000	0.000	0.000	0.000	0.000	0.000
154	B	154	GLU	-1	-0.831	-0.897	86.405	0.024	0.024	0.000	0.000	0.000	0.000
155	B	155	ILE	0	-0.001	0.004	80.429	0.000	0.000	0.000	0.000	0.000	0.000
156	B	156	PHE	0	-0.011	-0.017	82.192	0.000	0.000	0.000	0.000	0.000	0.000
157	B	157	PHE	0	0.015	-0.008	74.015	0.000	0.000	0.000	0.000	0.000	0.000
158	B	158	GLU	-1	-0.878	-0.927	78.836	0.025	0.025	0.000	0.000	0.000	0.000
159	B	159	PRO	0	-0.040	-0.009	75.673	0.001	0.001	0.000	0.000	0.000	0.000
160	B	160	GLY	0	0.020	0.006	74.854	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	161	VAL	0	-0.038	-0.033	75.163	0.000	0.000	0.000	0.000	0.000	0.000
162	B	162	ILE	0	0.010	0.017	74.246	0.000	0.000	0.000	0.000	0.000	0.000
163	B	163	PRO	0	-0.013	-0.010	77.964	0.000	0.000	0.000	0.000	0.000	0.000
164	B	164	VAL	0	-0.017	-0.006	77.278	0.000	0.000	0.000	0.000	0.000	0.000
165	B	165	LYS	1	0.874	0.965	80.404	-0.021	-0.021	0.000	0.000	0.000	0.000
166	B	166	PRO	0	-0.051	-0.026	77.588	0.000	0.000	0.000	0.000	0.000	0.000
167	B	167	THR	0	0.052	0.035	78.096	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	168	VAL	0	0.021	0.009	77.642	0.000	0.000	0.000	0.000	0.000	0.000
169	B	169	ASN	0	-0.050	-0.033	74.917	0.001	0.001	0.000	0.000	0.000	0.000
170	B	170	ASN	0	0.070	0.036	74.542	0.001	0.001	0.000	0.000	0.000	0.000
171	B	171	ILE	0	-0.030	-0.027	73.343	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	172	GLY	0	0.086	0.066	76.777	0.001	0.001	0.000	0.000	0.000	0.000
173	B	173	PRO	0	-0.027	-0.011	79.384	0.000	0.000	0.000	0.000	0.000	0.000
174	B	174	ASP	-1	-0.855	-0.966	81.284	0.020	0.020	0.000	0.000	0.000	0.000
175	B	175	GLN	0	-0.006	-0.031	84.403	0.000	0.000	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.873	-0.919	86.668	0.019	0.019	0.000	0.000	0.000	0.000
177	B	177	GLN	0	-0.026	-0.009	85.286	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	178	LEU	0	-0.036	-0.025	82.626	0.000	0.000	0.000	0.000	0.000	0.000
179	B	179	THR	0	0.022	0.001	87.162	0.000	0.000	0.000	0.000	0.000	0.000
180	B	180	GLY	0	-0.052	-0.038	90.731	0.000	0.000	0.000	0.000	0.000	0.000
181	B	181	ALA	0	-0.033	-0.011	92.290	0.000	0.000	0.000	0.000	0.000	0.000
182	B	182	VAL	0	-0.010	-0.002	89.057	0.000	0.000	0.000	0.000	0.000	0.000
183	B	183	ALA	0	-0.010	0.005	86.819	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	PRO	0	0.026	0.016	88.694	0.000	0.000	0.000	0.000	0.000	0.000
185	B	185	SER	0	-0.042	-0.025	86.301	0.000	0.000	0.000	0.000	0.000	0.000
186	B	186	ASP	-1	-0.907	-0.964	87.605	0.022	0.022	0.000	0.000	0.000	0.000
187	B	187	ASN	0	-0.024	-0.028	85.813	0.000	0.000	0.000	0.000	0.000	0.000
188	B	188	ASN	0	-0.068	-0.033	81.863	0.000	0.000	0.000	0.000	0.000	0.000
189	B	189	TYR	0	0.000	0.006	78.593	0.000	0.000	0.000	0.000	0.000	0.000
190	B	190	LYS	1	0.880	0.932	81.599	-0.025	-0.025	0.000	0.000	0.000	0.000
191	B	191	TYR	0	-0.016	0.004	82.147	0.000	0.000	0.000	0.000	0.000	0.000
192	B	192	ILE	0	-0.014	-0.014	84.096	0.000	0.000	0.000	0.000	0.000	0.000
193	B	193	LEU	0	0.011	0.019	84.063	0.000	0.000	0.000	0.000	0.000	0.000
194	B	194	ASP	-1	-0.775	-0.908	87.051	0.023	0.023	0.000	0.000	0.000	0.000
195	B	195	LEU	0	-0.069	-0.029	89.402	0.000	0.000	0.000	0.000	0.000	0.000
196	B	196	THR	0	0.007	-0.002	90.864	0.000	0.000	0.000	0.000	0.000	0.000
197	B	197	ASN	0	-0.109	-0.057	89.898	0.000	0.000	0.000	0.000	0.000	0.000
198	B	198	ASP	-1	-0.868	-0.917	85.208	0.028	0.028	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.076	-0.057	84.348	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	200	GLU	-1	-0.855	-0.948	79.090	0.033	0.033	0.000	0.000	0.000	0.000
201	B	201	VAL	0	0.042	0.031	79.779	0.000	0.000	0.000	0.000	0.000	0.000
202	B	202	THR	0	-0.006	0.001	73.539	0.000	0.000	0.000	0.000	0.000	0.000
203	B	203	ILE	0	-0.014	-0.007	76.058	0.000	0.000	0.000	0.000	0.000	0.000
204	B	204	ARG	1	0.889	0.930	68.151	-0.041	-0.041	0.000	0.000	0.000	0.000
205	B	205	VAL	0	-0.004	-0.003	72.013	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	206	PRO	0	-0.010	-0.012	69.008	0.001	0.001	0.000	0.000	0.000	0.000
207	B	207	PHE	0	-0.002	0.003	64.787	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	208	VAL	0	0.001	0.006	67.910	0.000	0.000	0.000	0.000	0.000	0.000
209	B	209	SER	0	0.030	0.001	67.420	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	210	ASN	0	-0.021	0.006	68.560	0.001	0.001	0.000	0.000	0.000	0.000
211	B	211	LYS	1	0.919	0.962	64.236	-0.033	-0.033	0.000	0.000	0.000	0.000
212	B	212	MET	0	0.007	-0.002	58.931	0.000	0.000	0.000	0.000	0.000	0.000
213	B	213	PHE	0	0.022	0.007	56.792	0.001	0.001	0.000	0.000	0.000	0.000
214	B	214	LEU	0	-0.045	-0.006	61.737	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	215	LYS	1	0.974	0.991	61.664	-0.034	-0.034	0.000	0.000	0.000	0.000
216	B	216	THR	0	-0.005	-0.044	59.000	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	217	ALA	0	-0.024	0.005	62.190	0.000	0.000	0.000	0.000	0.000	0.000
218	B	218	GLY	0	0.025	0.009	63.679	0.000	0.000	0.000	0.000	0.000	0.000
219	B	219	ILE	0	-0.004	-0.002	66.956	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	220	TYR	0	-0.006	-0.003	62.133	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	221	GLY	0	0.039	0.020	66.687	0.000	0.000	0.000	0.000	0.000	0.000
222	B	222	ALA	0	-0.073	-0.026	68.249	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	223	ASN	0	-0.016	-0.013	71.004	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	224	SER	0	-0.032	-0.047	74.350	0.000	0.000	0.000	0.000	0.000	0.000
225	B	225	GLU	-1	-0.912	-0.943	73.521	0.020	0.020	0.000	0.000	0.000	0.000
226	B	226	ASN	0	-0.075	-0.028	67.366	0.000	0.000	0.000	0.000	0.000	0.000
227	B	227	ASN	0	0.062	0.028	71.471	0.001	0.001	0.000	0.000	0.000	0.000
228	B	228	TRP	0	0.029	0.011	65.204	0.001	0.001	0.000	0.000	0.000	0.000
229	B	229	ASN	0	0.030	-0.004	64.981	0.001	0.001	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.018	0.036	67.384	0.001	0.001	0.000	0.000	0.000	0.000
231	B	231	HIS	0	0.036	0.011	69.800	0.001	0.001	0.000	0.000	0.000	0.000
232	B	232	GLU	-1	-0.978	-0.979	66.241	0.033	0.033	0.000	0.000	0.000	0.000
233	B	233	SER	0	-0.050	-0.048	66.067	0.002	0.002	0.000	0.000	0.000	0.000
234	B	234	PHE	0	-0.012	-0.009	67.055	0.001	0.001	0.000	0.000	0.000	0.000
235	B	235	SER	0	-0.049	-0.012	69.417	0.001	0.001	0.000	0.000	0.000	0.000
236	B	236	GLY	0	0.106	0.049	71.282	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	237	PHE	0	-0.040	-0.022	74.393	0.000	0.000	0.000	0.000	0.000	0.000
238	B	238	LEU	0	0.015	0.014	76.017	0.000	0.000	0.000	0.000	0.000	0.000
239	B	239	CYS	0	-0.044	-0.009	78.777	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	240	ILE	0	0.027	0.011	80.703	0.000	0.000	0.000	0.000	0.000	0.000
241	B	241	ARG	1	0.789	0.901	84.425	-0.023	-0.023	0.000	0.000	0.000	0.000
242	B	242	PRO	0	0.020	0.023	88.156	0.000	0.000	0.000	0.000	0.000	0.000
243	B	243	VAL	0	0.019	0.019	90.449	0.000	0.000	0.000	0.000	0.000	0.000
244	B	244	THR	0	-0.054	-0.029	92.947	0.000	0.000	0.000	0.000	0.000	0.000
245	B	245	LYS	1	0.903	0.946	94.601	-0.018	-0.018	0.000	0.000	0.000	0.000
246	B	246	LEU	0	0.022	0.031	92.746	0.000	0.000	0.000	0.000	0.000	0.000
247	B	247	MET	0	-0.047	-0.029	95.675	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	248	ALA	0	0.018	-0.022	97.019	0.001	0.001	0.000	0.000	0.000	0.000
249	B	249	PRO	0	-0.018	0.012	99.007	0.000	0.000	0.000	0.000	0.000	0.000
250	B	250	ASP	-1	-0.882	-0.939	100.601	0.018	0.018	0.000	0.000	0.000	0.000
251	B	251	THR	0	-0.030	-0.013	101.522	0.000	0.000	0.000	0.000	0.000	0.000
252	B	252	VAL	0	-0.049	-0.018	96.342	0.000	0.000	0.000	0.000	0.000	0.000
253	B	253	SER	0	-0.002	0.008	94.146	0.000	0.000	0.000	0.000	0.000	0.000
254	B	254	ASP	-1	-0.922	-0.947	96.211	0.020	0.020	0.000	0.000	0.000	0.000
255	B	255	ASN	0	0.060	-0.002	91.327	0.000	0.000	0.000	0.000	0.000	0.000
256	B	256	VAL	0	-0.004	0.002	89.286	0.000	0.000	0.000	0.000	0.000	0.000
257	B	257	SER	0	-0.021	-0.002	84.656	0.000	0.000	0.000	0.000	0.000	0.000
258	B	258	ILE	0	-0.026	-0.008	82.302	0.000	0.000	0.000	0.000	0.000	0.000
259	B	259	VAL	0	-0.024	-0.006	77.803	0.000	0.000	0.000	0.000	0.000	0.000
260	B	260	VAL	0	0.004	0.005	75.691	0.000	0.000	0.000	0.000	0.000	0.000
261	B	261	TRP	0	-0.018	-0.017	71.684	0.001	0.001	0.000	0.000	0.000	0.000
262	B	262	LYS	1	0.821	0.887	68.108	-0.038	-0.038	0.000	0.000	0.000	0.000
263	B	263	TRP	0	-0.039	-0.020	66.615	0.000	0.000	0.000	0.000	0.000	0.000
264	B	264	ALA	0	-0.003	-0.005	63.835	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	265	GLU	-1	-0.776	-0.904	63.634	0.045	0.045	0.000	0.000	0.000	0.000
266	B	266	ASP	-1	-0.894	-0.947	61.496	0.048	0.048	0.000	0.000	0.000	0.000
267	B	267	VAL	0	-0.015	-0.018	58.545	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	268	VAL	0	-0.039	-0.014	56.688	0.002	0.002	0.000	0.000	0.000	0.000
269	B	269	VAL	0	-0.031	-0.009	53.724	-0.002	-0.002	0.000	0.000	0.000	0.000
270	B	270	VAL	0	-0.027	-0.018	53.461	0.003	0.003	0.000	0.000	0.000	0.000
271	B	271	GLU	-1	-0.866	-0.946	51.112	0.050	0.050	0.000	0.000	0.000	0.000
272	B	272	PRO	0	-0.024	0.004	47.648	0.000	0.000	0.000	0.000	0.000	0.000
273	B	273	LYS	1	0.977	0.958	49.914	-0.048	-0.048	0.000	0.000	0.000	0.000
274	B	274	PRO	0	0.060	0.048	52.463	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	275	LEU	0	-0.020	-0.007	55.941	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	276	THR	0	-0.061	-0.028	58.451	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	277	SER	0	-0.029	-0.016	58.409	0.001	0.001	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.028	0.020	58.409	0.000	0.000	0.000	0.000	0.000	0.000
279	B	279	PRO	0	0.006	0.001	54.518	0.001	0.001	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.025	0.027	55.412	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	281	GLN	0	0.016	-0.009	56.672	0.001	0.001	0.000	0.000	0.000	0.000
282	B	282	VAL	0	0.007	0.011	58.482	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	283	TYR	0	0.036	0.012	61.012	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	284	ARG	1	0.971	0.971	60.165	-0.039	-0.039	0.000	0.000	0.000	0.000
285	B	285	PRO	0	-0.014	-0.010	64.839	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	286	PRO	0	0.002	0.011	67.986	0.000	0.000	0.000	0.000	0.000	0.000
287	B	287	PRO	0	0.013	0.007	68.122	0.000	0.000	0.000	0.000	0.000	0.000
288	B	288	THR	0	0.023	0.012	71.098	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	289	ALA	0	0.026	-0.002	73.244	0.000	0.000	0.000	0.000	0.000	0.000
290	B	290	SER	0	-0.030	-0.018	75.332	0.000	0.000	0.000	0.000	0.000	0.000
291	B	291	ALA	0	0.000	0.025	70.053	0.000	0.000	0.000	0.000	0.000	0.000
292	B	292	ALA	0	0.046	0.027	68.523	0.000	0.000	0.000	0.000	0.000	0.000
293	B	293	VAL	0	-0.016	-0.009	65.557	0.001	0.001	0.000	0.000	0.000	0.000
294	B	294	GLU	-1	-0.944	-0.974	58.371	0.037	0.037	0.000	0.000	0.000	0.000
295	B	295	VAL	0	-0.037	-0.019	62.339	0.000	0.000	0.000	0.000	0.000	0.000
296	B	296	LEU	0	0.002	0.012	56.132	0.000	0.000	0.000	0.000	0.000	0.000
297	B	297	ASN	0	0.022	0.012	55.839	0.000	0.000	0.000	0.000	0.000	0.000
298	B	298	VAL	0	-0.010	-0.018	54.661	0.002	0.002	0.000	0.000	0.000	0.000
299	B	299	GLU	-1	-0.981	-0.977	54.225	0.029	0.029	0.000	0.000	0.000	0.000
300	B	300	LEU	0	-0.028	-0.012	48.182	0.002	0.002	0.000	0.000	0.000	0.000
301	B	301	GLN	0	-0.007	-0.004	47.484	-0.004	-0.004	0.000	0.000	0.000	0.000

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