FMO DATABASE

FMODB ID: 172GZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3793678.825596
FMO2-HF: Nuclear repulsion	3675879.064494
FMO2-HF: Total energy	-117799.761101
FMO2-MP2: Total energy	-118139.77561

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.
-0.679	0.923	-0.013	-0.658	-0.93	-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 : -0.003

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	0.029	0.042	3.795	-2.339	-0.791	-0.012	-0.651	-0.885	-0.001
4	B	4	ARG	1	0.992	0.981	4.622	0.737	0.791	-0.001	-0.007	-0.045	0.000
5	B	5	ASN	0	0.043	-0.003	6.640	0.413	0.413	0.000	0.000	0.000	0.000
6	B	6	GLN	0	-0.034	-0.015	8.828	-0.223	-0.223	0.000	0.000	0.000	0.000
7	B	7	GLN	0	-0.025	0.008	11.811	0.016	0.016	0.000	0.000	0.000	0.000
8	B	8	GLN	0	-0.013	-0.001	13.731	-0.059	-0.059	0.000	0.000	0.000	0.000
9	B	9	VAL	0	0.027	0.004	16.421	0.044	0.044	0.000	0.000	0.000	0.000
10	B	10	CYS	0	-0.009	-0.001	17.846	-0.002	-0.002	0.000	0.000	0.000	0.000
11	B	11	PRO	0	-0.001	0.006	20.066	-0.008	-0.008	0.000	0.000	0.000	0.000
12	B	12	LEU	0	0.035	0.001	21.173	0.014	0.014	0.000	0.000	0.000	0.000
13	B	13	GLN	0	0.011	0.000	24.309	-0.014	-0.014	0.000	0.000	0.000	0.000
14	B	14	ASN	0	-0.038	-0.014	27.131	0.021	0.021	0.000	0.000	0.000	0.000
15	B	15	VAL	0	0.010	0.001	28.415	-0.013	-0.013	0.000	0.000	0.000	0.000
16	B	16	PRO	0	0.032	0.017	29.552	0.009	0.009	0.000	0.000	0.000	0.000
17	B	17	ALA	0	0.016	0.010	31.142	-0.009	-0.009	0.000	0.000	0.000	0.000
18	B	18	TRP	0	0.003	-0.001	32.083	-0.009	-0.009	0.000	0.000	0.000	0.000
19	B	19	GLY	0	0.027	0.014	33.941	0.005	0.005	0.000	0.000	0.000	0.000
20	B	20	TYR	0	0.023	0.008	36.798	0.001	0.001	0.000	0.000	0.000	0.000
21	B	21	SER	0	-0.035	-0.018	37.872	-0.002	-0.002	0.000	0.000	0.000	0.000
22	B	22	LEU	0	-0.053	-0.012	37.644	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	23	TYR	0	0.078	0.035	40.390	0.004	0.004	0.000	0.000	0.000	0.000
24	B	24	LYS	1	0.899	0.953	38.077	-0.122	-0.122	0.000	0.000	0.000	0.000
25	B	25	GLY	0	0.006	-0.003	35.021	-0.002	-0.002	0.000	0.000	0.000	0.000
26	B	26	ILE	0	-0.023	-0.014	29.080	0.002	0.002	0.000	0.000	0.000	0.000
27	B	27	ASP	-1	-0.827	-0.888	32.013	0.155	0.155	0.000	0.000	0.000	0.000
28	B	28	MET	0	-0.058	-0.033	25.607	0.017	0.017	0.000	0.000	0.000	0.000
29	B	29	SER	0	-0.061	-0.039	29.848	0.004	0.004	0.000	0.000	0.000	0.000
30	B	30	VAL	0	0.004	-0.006	28.025	0.009	0.009	0.000	0.000	0.000	0.000
31	B	31	PRO	0	0.029	0.029	29.530	-0.014	-0.014	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.031	-0.017	31.577	0.006	0.006	0.000	0.000	0.000	0.000
33	B	33	ALA	0	-0.002	-0.016	32.493	-0.011	-0.011	0.000	0.000	0.000	0.000
34	B	34	TYR	0	-0.043	-0.011	31.193	0.004	0.004	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.830	-0.920	30.148	0.225	0.225	0.000	0.000	0.000	0.000
36	B	36	PRO	0	-0.039	-0.029	26.653	-0.008	-0.008	0.000	0.000	0.000	0.000
37	B	37	ASN	0	-0.086	-0.049	28.792	0.008	0.008	0.000	0.000	0.000	0.000
38	B	38	ASN	0	-0.073	-0.025	32.010	-0.015	-0.015	0.000	0.000	0.000	0.000
39	B	39	GLU	-1	-0.913	-0.956	35.042	0.158	0.158	0.000	0.000	0.000	0.000
40	B	40	LEU	0	-0.060	-0.017	38.100	-0.004	-0.004	0.000	0.000	0.000	0.000
41	B	41	GLY	0	0.027	0.014	41.728	0.004	0.004	0.000	0.000	0.000	0.000
42	B	42	ASP	-1	-0.881	-0.954	44.183	0.097	0.097	0.000	0.000	0.000	0.000
43	B	43	LEU	0	0.009	-0.006	46.833	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.839	0.914	49.951	-0.086	-0.086	0.000	0.000	0.000	0.000
45	B	45	ASP	-1	-0.881	-0.928	51.446	0.080	0.080	0.000	0.000	0.000	0.000
46	B	46	VAL	0	-0.054	-0.006	49.487	-0.002	-0.002	0.000	0.000	0.000	0.000
47	B	47	PHE	0	-0.008	-0.020	51.261	-0.003	-0.003	0.000	0.000	0.000	0.000
48	B	48	PRO	0	-0.017	-0.008	55.598	0.001	0.001	0.000	0.000	0.000	0.000
49	B	49	SER	0	-0.004	0.013	57.478	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	50	ALA	0	0.005	0.003	57.124	0.002	0.002	0.000	0.000	0.000	0.000
51	B	51	VAL	0	-0.058	-0.036	56.923	0.001	0.001	0.000	0.000	0.000	0.000
52	B	52	ASP	-1	-0.851	-0.927	51.287	0.083	0.083	0.000	0.000	0.000	0.000
53	B	53	GLU	-1	-0.865	-0.939	54.556	0.062	0.062	0.000	0.000	0.000	0.000
54	B	54	MET	0	-0.041	-0.022	50.642	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	55	ALA	0	0.000	0.022	53.440	0.001	0.001	0.000	0.000	0.000	0.000
56	B	56	ILE	0	0.042	0.000	52.854	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	57	GLY	0	-0.012	-0.007	56.304	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	58	TYR	0	-0.055	-0.029	57.970	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	59	VAL	0	0.025	0.009	56.795	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	60	CYS	0	-0.070	-0.042	59.297	-0.003	-0.003	0.000	0.000	0.000	0.000
61	B	61	GLY	0	0.063	0.037	62.072	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	62	ASN	0	-0.051	-0.018	63.062	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	63	PRO	0	-0.011	-0.003	65.332	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	64	ALA	0	0.036	0.010	68.503	0.000	0.000	0.000	0.000	0.000	0.000
65	B	65	VAL	0	-0.036	-0.008	70.432	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	66	LYS	1	0.803	0.907	70.316	-0.038	-0.038	0.000	0.000	0.000	0.000
67	B	67	HIS	0	0.030	0.028	74.355	0.000	0.000	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.033	0.005	78.160	0.000	0.000	0.000	0.000	0.000	0.000
69	B	69	LEU	0	-0.006	0.020	81.214	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	70	THR	0	-0.012	-0.011	84.162	0.000	0.000	0.000	0.000	0.000	0.000
71	B	71	TRP	0	0.002	0.004	87.872	0.000	0.000	0.000	0.000	0.000	0.000
72	B	72	LYS	1	1.027	1.010	90.227	-0.023	-0.023	0.000	0.000	0.000	0.000
73	B	73	THR	0	0.020	0.022	93.888	0.000	0.000	0.000	0.000	0.000	0.000
74	B	74	THR	0	-0.032	-0.035	96.645	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	75	ASP	-1	-0.867	-0.933	92.180	0.023	0.023	0.000	0.000	0.000	0.000
76	B	76	ALA	0	-0.027	-0.019	94.865	0.000	0.000	0.000	0.000	0.000	0.000
77	B	77	ILE	0	0.012	-0.009	93.750	0.000	0.000	0.000	0.000	0.000	0.000
78	B	78	GLN	0	-0.004	-0.001	91.441	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	79	LYS	1	0.926	0.976	90.572	-0.024	-0.024	0.000	0.000	0.000	0.000
80	B	80	PRO	0	-0.015	0.008	85.757	0.000	0.000	0.000	0.000	0.000	0.000
81	B	81	ILE	0	-0.002	-0.018	86.178	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	82	ALA	0	-0.014	-0.011	85.989	0.000	0.000	0.000	0.000	0.000	0.000
83	B	83	ASN	0	-0.025	-0.021	81.252	0.000	0.000	0.000	0.000	0.000	0.000
84	B	84	GLY	0	0.019	0.027	83.715	0.000	0.000	0.000	0.000	0.000	0.000
85	B	85	ASP	-1	-0.890	-0.956	83.796	0.024	0.024	0.000	0.000	0.000	0.000
86	B	86	ASP	-1	-0.922	-0.946	79.310	0.029	0.029	0.000	0.000	0.000	0.000
87	B	87	TRP	0	-0.011	-0.034	76.058	0.000	0.000	0.000	0.000	0.000	0.000
88	B	88	GLY	0	-0.012	-0.019	79.167	0.000	0.000	0.000	0.000	0.000	0.000
89	B	89	GLY	0	0.030	0.024	80.046	0.000	0.000	0.000	0.000	0.000	0.000
90	B	90	VAL	0	0.001	-0.003	79.407	0.000	0.000	0.000	0.000	0.000	0.000
91	B	91	ILE	0	-0.015	-0.006	75.003	0.000	0.000	0.000	0.000	0.000	0.000
92	B	92	PRO	0	0.046	0.029	72.859	0.000	0.000	0.000	0.000	0.000	0.000
93	B	93	VAL	0	-0.039	-0.010	71.265	0.001	0.001	0.000	0.000	0.000	0.000
94	B	94	GLY	0	0.028	-0.008	68.484	0.000	0.000	0.000	0.000	0.000	0.000
95	B	95	MET	0	-0.006	-0.003	60.260	0.000	0.000	0.000	0.000	0.000	0.000
96	B	96	PRO	0	-0.019	0.002	63.772	0.000	0.000	0.000	0.000	0.000	0.000
97	B	97	CYS	0	-0.039	-0.010	65.492	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	98	TYR	0	0.015	-0.033	67.741	0.000	0.000	0.000	0.000	0.000	0.000
99	B	99	SER	0	-0.033	-0.025	71.098	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.747	0.861	70.661	-0.031	-0.031	0.000	0.000	0.000	0.000
101	B	101	SER	0	-0.001	0.003	72.300	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	102	ILE	0	0.018	0.013	72.599	0.001	0.001	0.000	0.000	0.000	0.000
103	B	103	ARG	1	0.851	0.933	71.305	-0.031	-0.031	0.000	0.000	0.000	0.000
104	B	104	THR	0	-0.001	-0.015	73.505	0.000	0.000	0.000	0.000	0.000	0.000
105	B	105	ILE	0	-0.061	-0.017	71.551	0.000	0.000	0.000	0.000	0.000	0.000
106	B	106	LYS	1	0.997	0.992	75.992	-0.021	-0.021	0.000	0.000	0.000	0.000
107	B	107	ILE	0	-0.059	-0.026	71.953	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	SER	0	0.050	0.026	75.936	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	GLU	-1	-0.966	-0.981	78.730	0.018	0.018	0.000	0.000	0.000	0.000
110	B	110	THR	0	-0.045	-0.046	78.863	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	111	GLU	-1	-0.931	-0.948	73.382	0.023	0.023	0.000	0.000	0.000	0.000
112	B	112	ASN	0	-0.023	-0.023	76.703	0.000	0.000	0.000	0.000	0.000	0.000
113	B	113	ARG	1	0.964	0.985	67.756	-0.028	-0.028	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.818	-0.892	72.930	0.026	0.026	0.000	0.000	0.000	0.000
115	B	115	THR	0	-0.053	-0.025	67.434	0.001	0.001	0.000	0.000	0.000	0.000
116	B	116	GLU	-1	-0.776	-0.865	68.088	0.033	0.033	0.000	0.000	0.000	0.000
117	B	117	VAL	0	-0.046	-0.027	67.925	0.001	0.001	0.000	0.000	0.000	0.000
118	B	118	ILE	0	0.027	0.001	65.739	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	119	ASP	-1	-0.821	-0.880	67.452	0.038	0.038	0.000	0.000	0.000	0.000
120	B	120	ALA	0	-0.002	-0.006	64.831	0.000	0.000	0.000	0.000	0.000	0.000
121	B	121	ALA	0	0.042	0.026	66.830	0.000	0.000	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.022	0.006	63.148	0.001	0.001	0.000	0.000	0.000	0.000
123	B	123	CYS	0	0.007	0.003	62.002	0.001	0.001	0.000	0.000	0.000	0.000
124	B	124	GLU	-1	-0.746	-0.855	62.440	0.042	0.042	0.000	0.000	0.000	0.000
125	B	125	TYR	0	-0.043	-0.019	57.833	0.000	0.000	0.000	0.000	0.000	0.000
126	B	126	VAL	0	0.019	0.010	56.799	0.001	0.001	0.000	0.000	0.000	0.000
127	B	127	ALA	0	-0.012	-0.015	57.831	0.001	0.001	0.000	0.000	0.000	0.000
128	B	128	ASN	0	-0.039	-0.017	59.338	0.000	0.000	0.000	0.000	0.000	0.000
129	B	129	MET	0	0.001	-0.003	52.464	0.000	0.000	0.000	0.000	0.000	0.000
130	B	130	PHE	0	-0.056	-0.017	51.964	0.002	0.002	0.000	0.000	0.000	0.000
131	B	131	SER	0	0.025	0.031	54.899	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	132	TYR	0	-0.035	-0.036	55.578	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	133	TRP	0	-0.007	0.003	58.100	0.003	0.003	0.000	0.000	0.000	0.000
134	B	134	ARG	1	0.918	0.935	60.511	-0.052	-0.052	0.000	0.000	0.000	0.000
135	B	135	ALA	0	-0.040	-0.003	61.561	0.002	0.002	0.000	0.000	0.000	0.000
136	B	136	THR	0	-0.018	-0.024	64.103	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	137	MET	0	-0.027	0.010	67.293	0.001	0.001	0.000	0.000	0.000	0.000
138	B	138	CYS	0	-0.050	-0.005	68.700	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	139	TYR	0	0.073	0.017	71.216	0.001	0.001	0.000	0.000	0.000	0.000
140	B	140	ARG	1	0.828	0.928	74.075	-0.039	-0.039	0.000	0.000	0.000	0.000
141	B	141	ILE	0	0.017	0.003	76.452	0.000	0.000	0.000	0.000	0.000	0.000
142	B	142	THR	0	-0.023	-0.040	79.821	0.000	0.000	0.000	0.000	0.000	0.000
143	B	143	VAL	0	-0.009	-0.006	81.918	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	VAL	0	-0.024	-0.017	83.718	0.000	0.000	0.000	0.000	0.000	0.000
145	B	145	LYS	1	0.865	0.943	86.347	-0.028	-0.028	0.000	0.000	0.000	0.000
146	B	146	THR	0	0.007	-0.011	90.037	0.000	0.000	0.000	0.000	0.000	0.000
147	B	147	ALA	0	-0.008	-0.019	92.750	0.000	0.000	0.000	0.000	0.000	0.000
148	B	148	PHE	0	-0.008	-0.011	94.483	0.000	0.000	0.000	0.000	0.000	0.000
149	B	149	HIS	0	0.009	0.034	93.360	0.000	0.000	0.000	0.000	0.000	0.000
150	B	150	THR	0	0.020	0.004	94.662	0.000	0.000	0.000	0.000	0.000	0.000
151	B	151	GLY	0	0.063	0.028	94.349	0.000	0.000	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.838	0.915	91.357	-0.024	-0.024	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.018	0.019	85.334	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	154	GLU	-1	-0.804	-0.870	86.571	0.027	0.027	0.000	0.000	0.000	0.000
155	B	155	ILE	0	-0.008	-0.005	80.612	0.000	0.000	0.000	0.000	0.000	0.000
156	B	156	PHE	0	-0.005	-0.007	82.371	0.000	0.000	0.000	0.000	0.000	0.000
157	B	157	PHE	0	0.016	-0.007	74.157	0.000	0.000	0.000	0.000	0.000	0.000
158	B	158	GLU	-1	-0.854	-0.915	79.006	0.028	0.028	0.000	0.000	0.000	0.000
159	B	159	PRO	0	-0.044	-0.009	75.705	0.001	0.001	0.000	0.000	0.000	0.000
160	B	160	GLY	0	0.004	-0.004	74.913	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	161	VAL	0	-0.039	-0.034	74.971	0.001	0.001	0.000	0.000	0.000	0.000
162	B	162	ILE	0	0.012	0.017	74.212	0.000	0.000	0.000	0.000	0.000	0.000
163	B	163	PRO	0	0.011	0.002	78.080	0.000	0.000	0.000	0.000	0.000	0.000
164	B	164	VAL	0	-0.031	-0.013	77.185	0.000	0.000	0.000	0.000	0.000	0.000
165	B	165	LYS	1	0.833	0.911	80.544	-0.024	-0.024	0.000	0.000	0.000	0.000
166	B	166	PRO	0	-0.041	-0.020	77.594	0.000	0.000	0.000	0.000	0.000	0.000
167	B	167	THR	0	0.026	0.019	78.229	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	168	VAL	0	0.012	0.002	77.773	0.001	0.001	0.000	0.000	0.000	0.000
169	B	169	ASN	0	-0.059	-0.059	75.065	0.000	0.000	0.000	0.000	0.000	0.000
170	B	170	ASN	0	0.086	0.034	74.668	0.002	0.002	0.000	0.000	0.000	0.000
171	B	171	ILE	0	-0.025	-0.015	73.459	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	172	GLY	0	0.069	0.063	76.915	0.001	0.001	0.000	0.000	0.000	0.000
173	B	173	PRO	0	-0.029	-0.013	79.525	0.000	0.000	0.000	0.000	0.000	0.000
174	B	174	ASP	-1	-0.825	-0.922	81.431	0.023	0.023	0.000	0.000	0.000	0.000
175	B	175	GLN	0	0.013	-0.010	84.552	0.000	0.000	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.879	-0.918	86.818	0.022	0.022	0.000	0.000	0.000	0.000
177	B	177	GLN	0	-0.061	-0.029	85.668	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	178	LEU	0	-0.043	-0.034	82.680	0.000	0.000	0.000	0.000	0.000	0.000
179	B	179	THR	0	0.015	0.001	87.320	0.000	0.000	0.000	0.000	0.000	0.000
180	B	180	GLY	0	-0.040	-0.037	90.889	0.000	0.000	0.000	0.000	0.000	0.000
181	B	181	ALA	0	-0.054	-0.015	92.453	0.000	0.000	0.000	0.000	0.000	0.000
182	B	182	VAL	0	-0.010	-0.005	89.354	0.000	0.000	0.000	0.000	0.000	0.000
183	B	183	ALA	0	-0.003	0.012	86.943	0.000	0.000	0.000	0.000	0.000	0.000
184	B	184	PRO	0	0.043	0.030	88.820	0.000	0.000	0.000	0.000	0.000	0.000
185	B	185	SER	0	-0.015	-0.013	86.747	0.000	0.000	0.000	0.000	0.000	0.000
186	B	186	ASP	-1	-0.886	-0.952	87.774	0.024	0.024	0.000	0.000	0.000	0.000
187	B	187	ASN	0	-0.040	-0.041	85.927	0.000	0.000	0.000	0.000	0.000	0.000
188	B	188	ASN	0	-0.050	-0.021	81.978	0.000	0.000	0.000	0.000	0.000	0.000
189	B	189	TYR	0	-0.003	0.001	78.945	0.000	0.000	0.000	0.000	0.000	0.000
190	B	190	LYS	1	0.844	0.909	81.769	-0.027	-0.027	0.000	0.000	0.000	0.000
191	B	191	TYR	0	-0.032	-0.009	82.289	0.000	0.000	0.000	0.000	0.000	0.000
192	B	192	ILE	0	-0.021	-0.017	84.263	0.000	0.000	0.000	0.000	0.000	0.000
193	B	193	LEU	0	0.009	0.017	84.252	0.000	0.000	0.000	0.000	0.000	0.000
194	B	194	ASP	-1	-0.747	-0.866	87.210	0.025	0.025	0.000	0.000	0.000	0.000
195	B	195	LEU	0	-0.045	-0.015	89.143	0.000	0.000	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.006	-0.022	91.016	0.000	0.000	0.000	0.000	0.000	0.000
197	B	197	ASN	0	-0.125	-0.066	90.153	0.000	0.000	0.000	0.000	0.000	0.000
198	B	198	ASP	-1	-0.819	-0.882	85.447	0.031	0.031	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.055	-0.055	84.897	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	200	GLU	-1	-0.832	-0.885	78.648	0.036	0.036	0.000	0.000	0.000	0.000
201	B	201	VAL	0	0.074	0.040	80.018	0.000	0.000	0.000	0.000	0.000	0.000
202	B	202	THR	0	-0.004	0.000	73.675	0.000	0.000	0.000	0.000	0.000	0.000
203	B	203	ILE	0	-0.019	-0.007	76.314	0.000	0.000	0.000	0.000	0.000	0.000
204	B	204	ARG	1	0.852	0.899	67.621	-0.045	-0.045	0.000	0.000	0.000	0.000
205	B	205	VAL	0	-0.013	-0.010	72.180	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	206	PRO	0	0.001	-0.006	69.182	0.001	0.001	0.000	0.000	0.000	0.000
207	B	207	PHE	0	-0.016	0.000	64.637	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	208	VAL	0	0.003	0.002	68.084	0.000	0.000	0.000	0.000	0.000	0.000
209	B	209	SER	0	0.034	0.007	67.401	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	210	ASN	0	-0.041	-0.007	68.525	0.001	0.001	0.000	0.000	0.000	0.000
211	B	211	LYS	1	0.879	0.937	64.194	-0.038	-0.038	0.000	0.000	0.000	0.000
212	B	212	MET	0	-0.006	-0.008	58.549	0.000	0.000	0.000	0.000	0.000	0.000
213	B	213	PHE	0	0.030	0.007	57.153	0.001	0.001	0.000	0.000	0.000	0.000
214	B	214	LEU	0	-0.037	0.002	61.780	-0.002	-0.002	0.000	0.000	0.000	0.000
215	B	215	LYS	1	0.908	0.948	61.755	-0.039	-0.039	0.000	0.000	0.000	0.000
216	B	216	THR	0	0.000	-0.038	59.206	-0.002	-0.002	0.000	0.000	0.000	0.000
217	B	217	ALA	0	-0.028	0.000	62.341	0.000	0.000	0.000	0.000	0.000	0.000
218	B	218	GLY	0	0.025	0.008	63.824	0.000	0.000	0.000	0.000	0.000	0.000
219	B	219	ILE	0	-0.017	-0.005	67.102	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	220	TYR	0	-0.011	-0.001	62.373	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	221	GLY	0	0.010	0.005	66.821	0.000	0.000	0.000	0.000	0.000	0.000
222	B	222	ALA	0	-0.072	-0.030	68.379	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	223	ASN	0	-0.005	-0.011	71.140	-0.001	-0.001	0.000	0.000	0.000	0.000
224	B	224	SER	0	0.004	-0.024	74.484	0.000	0.000	0.000	0.000	0.000	0.000
225	B	225	GLU	-1	-0.912	-0.949	73.453	0.024	0.024	0.000	0.000	0.000	0.000
226	B	226	ASN	0	-0.068	-0.033	67.564	0.001	0.001	0.000	0.000	0.000	0.000
227	B	227	ASN	0	0.014	0.019	71.487	0.001	0.001	0.000	0.000	0.000	0.000
228	B	228	TRP	0	0.046	0.015	64.898	0.001	0.001	0.000	0.000	0.000	0.000
229	B	229	ASN	0	-0.001	-0.022	64.995	0.002	0.002	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.038	0.042	67.419	0.001	0.001	0.000	0.000	0.000	0.000
231	B	231	HIS	0	0.057	0.021	69.924	0.001	0.001	0.000	0.000	0.000	0.000
232	B	232	GLU	-1	-0.880	-0.916	66.207	0.038	0.038	0.000	0.000	0.000	0.000
233	B	233	SER	0	-0.045	-0.038	66.151	0.002	0.002	0.000	0.000	0.000	0.000
234	B	234	PHE	0	-0.005	-0.008	67.192	0.001	0.001	0.000	0.000	0.000	0.000
235	B	235	SER	0	-0.049	-0.011	69.494	0.001	0.001	0.000	0.000	0.000	0.000
236	B	236	GLY	0	0.102	0.048	71.386	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	237	PHE	0	-0.035	-0.015	74.554	0.000	0.000	0.000	0.000	0.000	0.000
238	B	238	LEU	0	0.006	0.011	75.915	0.000	0.000	0.000	0.000	0.000	0.000
239	B	239	CYS	0	-0.047	-0.014	78.937	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	240	ILE	0	0.025	0.010	80.765	0.000	0.000	0.000	0.000	0.000	0.000
241	B	241	ARG	1	0.766	0.866	84.580	-0.026	-0.026	0.000	0.000	0.000	0.000
242	B	242	PRO	0	0.003	0.016	88.312	0.000	0.000	0.000	0.000	0.000	0.000
243	B	243	VAL	0	0.013	0.015	90.551	0.000	0.000	0.000	0.000	0.000	0.000
244	B	244	THR	0	-0.062	-0.036	93.108	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	245	LYS	1	0.896	0.951	94.756	-0.020	-0.020	0.000	0.000	0.000	0.000
246	B	246	LEU	0	-0.008	0.015	92.545	0.000	0.000	0.000	0.000	0.000	0.000
247	B	247	MET	0	-0.033	-0.025	95.823	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	248	ALA	0	0.018	-0.016	97.202	0.001	0.001	0.000	0.000	0.000	0.000
249	B	249	PRO	0	-0.018	0.008	99.149	0.000	0.000	0.000	0.000	0.000	0.000
250	B	250	ASP	-1	-0.890	-0.939	100.738	0.020	0.020	0.000	0.000	0.000	0.000
251	B	251	THR	0	-0.032	-0.016	101.658	0.000	0.000	0.000	0.000	0.000	0.000
252	B	252	VAL	0	-0.046	-0.019	96.471	0.000	0.000	0.000	0.000	0.000	0.000
253	B	253	SER	0	0.012	0.019	94.274	0.000	0.000	0.000	0.000	0.000	0.000
254	B	254	ASP	-1	-0.878	-0.933	96.347	0.022	0.022	0.000	0.000	0.000	0.000
255	B	255	ASN	0	-0.042	-0.055	91.556	0.000	0.000	0.000	0.000	0.000	0.000
256	B	256	VAL	0	0.035	0.018	89.342	0.000	0.000	0.000	0.000	0.000	0.000
257	B	257	SER	0	-0.008	0.011	84.769	0.000	0.000	0.000	0.000	0.000	0.000
258	B	258	ILE	0	-0.028	-0.014	82.469	0.000	0.000	0.000	0.000	0.000	0.000
259	B	259	VAL	0	-0.021	-0.003	77.944	0.000	0.000	0.000	0.000	0.000	0.000
260	B	260	VAL	0	0.003	0.001	76.000	0.000	0.000	0.000	0.000	0.000	0.000
261	B	261	TRP	0	-0.018	-0.017	72.257	0.001	0.001	0.000	0.000	0.000	0.000
262	B	262	LYS	1	0.804	0.892	68.449	-0.042	-0.042	0.000	0.000	0.000	0.000
263	B	263	TRP	0	-0.035	-0.033	66.735	0.000	0.000	0.000	0.000	0.000	0.000
264	B	264	ALA	0	-0.009	-0.010	64.028	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	265	GLU	-1	-0.746	-0.854	63.794	0.049	0.049	0.000	0.000	0.000	0.000
266	B	266	ASP	-1	-0.846	-0.913	61.657	0.051	0.051	0.000	0.000	0.000	0.000
267	B	267	VAL	0	-0.014	-0.011	58.727	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	268	VAL	0	-0.022	-0.011	56.700	0.003	0.003	0.000	0.000	0.000	0.000
269	B	269	VAL	0	-0.030	-0.007	53.981	-0.003	-0.003	0.000	0.000	0.000	0.000
270	B	270	VAL	0	-0.033	-0.018	53.560	0.003	0.003	0.000	0.000	0.000	0.000
271	B	271	GLU	-1	-0.842	-0.923	51.200	0.058	0.058	0.000	0.000	0.000	0.000
272	B	272	PRO	0	-0.036	-0.007	47.667	0.000	0.000	0.000	0.000	0.000	0.000
273	B	273	LYS	1	0.983	0.973	50.061	-0.054	-0.054	0.000	0.000	0.000	0.000
274	B	274	PRO	0	0.062	0.047	52.608	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	275	LEU	0	-0.029	-0.012	56.083	0.000	0.000	0.000	0.000	0.000	0.000
276	B	276	THR	0	-0.054	-0.020	58.589	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	277	SER	0	-0.022	-0.015	58.544	0.001	0.001	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.031	0.023	58.527	0.000	0.000	0.000	0.000	0.000	0.000
279	B	279	PRO	0	0.009	0.002	54.574	0.001	0.001	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.013	0.017	55.524	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	281	GLN	0	0.008	-0.009	56.790	0.001	0.001	0.000	0.000	0.000	0.000
282	B	282	VAL	0	0.015	0.013	58.554	-0.001	-0.001	0.000	0.000	0.000	0.000
283	B	283	TYR	0	0.036	0.012	61.124	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	284	ARG	1	0.974	0.974	59.987	-0.044	-0.044	0.000	0.000	0.000	0.000
285	B	285	PRO	0	-0.012	-0.014	64.938	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	286	PRO	0	-0.002	0.014	68.087	0.000	0.000	0.000	0.000	0.000	0.000
287	B	287	PRO	0	0.002	0.004	68.221	0.000	0.000	0.000	0.000	0.000	0.000
288	B	288	THR	0	0.014	0.010	71.178	0.000	0.000	0.000	0.000	0.000	0.000
289	B	289	ALA	0	0.007	-0.003	73.330	0.001	0.001	0.000	0.000	0.000	0.000
290	B	290	SER	0	0.014	-0.006	75.415	0.000	0.000	0.000	0.000	0.000	0.000
291	B	291	ALA	0	-0.013	0.014	70.206	0.000	0.000	0.000	0.000	0.000	0.000
292	B	292	ALA	0	0.047	0.024	68.630	0.000	0.000	0.000	0.000	0.000	0.000
293	B	293	VAL	0	-0.010	-0.004	65.622	0.001	0.001	0.000	0.000	0.000	0.000
294	B	294	GLU	-1	-0.964	-0.981	58.479	0.042	0.042	0.000	0.000	0.000	0.000
295	B	295	VAL	0	-0.042	-0.028	62.436	0.000	0.000	0.000	0.000	0.000	0.000
296	B	296	LEU	0	0.017	0.022	56.130	0.000	0.000	0.000	0.000	0.000	0.000
297	B	297	ASN	0	-0.041	-0.026	56.189	0.001	0.001	0.000	0.000	0.000	0.000
298	B	298	VAL	0	-0.004	-0.014	54.762	0.002	0.002	0.000	0.000	0.000	0.000
299	B	299	GLU	-1	-0.926	-0.942	54.326	0.036	0.036	0.000	0.000	0.000	0.000
300	B	300	LEU	0	-0.011	-0.005	48.236	0.002	0.002	0.000	0.000	0.000	0.000
301	B	301	GLN	0	-0.020	-0.009	47.545	-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)