FMO DATABASE

FMODB ID: G6LK1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3800403.173947
FMO2-HF: Nuclear repulsion	3682602.553781
FMO2-HF: Total energy	-117800.620166
FMO2-MP2: Total energy	-118140.657877

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.
-0.897	0.708	-0.015	-0.711	-0.879	-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 : 0.021 / q_NPA : 0.000

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	0.039	0.033	3.871	-1.926	-0.434	-0.015	-0.673	-0.804	-0.001
4	B	4	ARG	1	0.981	0.987	4.050	0.436	0.549	0.000	-0.038	-0.075	0.000
5	B	5	ASN	0	0.035	-0.005	6.260	0.336	0.336	0.000	0.000	0.000	0.000
6	B	6	GLN	0	-0.052	-0.031	8.466	-0.393	-0.393	0.000	0.000	0.000	0.000
7	B	7	GLN	0	-0.003	0.021	11.800	-0.082	-0.082	0.000	0.000	0.000	0.000
8	B	8	GLN	0	-0.017	-0.013	13.837	-0.018	-0.018	0.000	0.000	0.000	0.000
9	B	9	VAL	0	0.029	0.010	16.308	0.060	0.060	0.000	0.000	0.000	0.000
10	B	10	CYS	0	0.000	0.009	17.837	-0.012	-0.012	0.000	0.000	0.000	0.000
11	B	11	PRO	0	0.007	0.006	20.144	-0.012	-0.012	0.000	0.000	0.000	0.000
12	B	12	LEU	0	0.024	-0.004	20.898	0.020	0.020	0.000	0.000	0.000	0.000
13	B	13	GLN	0	0.004	-0.001	24.459	-0.023	-0.023	0.000	0.000	0.000	0.000
14	B	14	ASN	0	-0.021	-0.007	27.146	0.019	0.019	0.000	0.000	0.000	0.000
15	B	15	VAL	0	0.010	0.005	28.080	-0.018	-0.018	0.000	0.000	0.000	0.000
16	B	16	PRO	0	0.035	0.008	28.941	0.008	0.008	0.000	0.000	0.000	0.000
17	B	17	ALA	0	0.023	0.016	30.521	-0.011	-0.011	0.000	0.000	0.000	0.000
18	B	18	TRP	0	0.015	0.006	31.682	-0.010	-0.010	0.000	0.000	0.000	0.000
19	B	19	GLY	0	0.006	0.004	33.409	0.005	0.005	0.000	0.000	0.000	0.000
20	B	20	TYR	0	0.016	0.003	36.249	-0.004	-0.004	0.000	0.000	0.000	0.000
21	B	21	SER	0	-0.024	-0.007	37.310	-0.004	-0.004	0.000	0.000	0.000	0.000
22	B	22	LEU	0	-0.048	-0.012	37.062	-0.006	-0.006	0.000	0.000	0.000	0.000
23	B	23	TYR	0	0.042	0.015	39.544	0.006	0.006	0.000	0.000	0.000	0.000
24	B	24	LYS	1	0.915	0.956	37.717	-0.142	-0.142	0.000	0.000	0.000	0.000
25	B	25	GLY	0	0.003	-0.004	34.603	-0.001	-0.001	0.000	0.000	0.000	0.000
26	B	26	ILE	0	-0.028	-0.009	28.472	0.001	0.001	0.000	0.000	0.000	0.000
27	B	27	ASP	-1	-0.815	-0.877	31.224	0.175	0.175	0.000	0.000	0.000	0.000
28	B	28	MET	0	-0.060	-0.043	24.926	0.019	0.019	0.000	0.000	0.000	0.000
29	B	29	SER	0	-0.055	-0.032	29.341	0.001	0.001	0.000	0.000	0.000	0.000
30	B	30	VAL	0	0.000	-0.009	27.822	0.009	0.009	0.000	0.000	0.000	0.000
31	B	31	PRO	0	0.034	0.025	29.075	-0.014	-0.014	0.000	0.000	0.000	0.000
32	B	32	LEU	0	-0.034	-0.015	31.293	0.002	0.002	0.000	0.000	0.000	0.000
33	B	33	ALA	0	-0.009	-0.012	32.343	-0.011	-0.011	0.000	0.000	0.000	0.000
34	B	34	TYR	0	-0.034	-0.018	31.397	0.003	0.003	0.000	0.000	0.000	0.000
35	B	35	ASP	-1	-0.827	-0.908	30.072	0.189	0.189	0.000	0.000	0.000	0.000
36	B	36	PRO	0	-0.040	-0.033	26.110	-0.004	-0.004	0.000	0.000	0.000	0.000
37	B	37	ASN	0	-0.085	-0.045	28.165	0.015	0.015	0.000	0.000	0.000	0.000
38	B	38	ASN	0	-0.088	-0.037	31.504	-0.012	-0.012	0.000	0.000	0.000	0.000
39	B	39	GLU	-1	-0.907	-0.939	34.648	0.151	0.151	0.000	0.000	0.000	0.000
40	B	40	LEU	0	-0.059	-0.034	37.681	-0.007	-0.007	0.000	0.000	0.000	0.000
41	B	41	GLY	0	0.006	0.004	41.478	0.003	0.003	0.000	0.000	0.000	0.000
42	B	42	ASP	-1	-0.869	-0.941	44.310	0.091	0.091	0.000	0.000	0.000	0.000
43	B	43	LEU	0	0.018	-0.003	46.498	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	44	LYS	1	0.825	0.897	49.857	-0.076	-0.076	0.000	0.000	0.000	0.000
45	B	45	ASP	-1	-0.866	-0.913	51.258	0.070	0.070	0.000	0.000	0.000	0.000
46	B	46	VAL	0	-0.051	-0.009	48.896	-0.003	-0.003	0.000	0.000	0.000	0.000
47	B	47	PHE	0	-0.011	-0.015	51.010	-0.002	-0.002	0.000	0.000	0.000	0.000
48	B	48	PRO	0	-0.010	-0.006	55.040	0.000	0.000	0.000	0.000	0.000	0.000
49	B	49	SER	0	-0.010	0.007	57.066	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	50	ALA	0	-0.017	-0.011	56.672	0.002	0.002	0.000	0.000	0.000	0.000
51	B	51	VAL	0	-0.061	-0.035	56.661	0.001	0.001	0.000	0.000	0.000	0.000
52	B	52	ASP	-1	-0.825	-0.908	51.056	0.083	0.083	0.000	0.000	0.000	0.000
53	B	53	GLU	-1	-0.848	-0.918	54.309	0.061	0.061	0.000	0.000	0.000	0.000
54	B	54	MET	0	-0.038	-0.028	49.797	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	55	ALA	0	-0.014	0.004	53.038	0.001	0.001	0.000	0.000	0.000	0.000
56	B	56	ILE	0	0.031	0.001	52.419	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	57	GLY	0	-0.010	0.000	55.803	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	58	TYR	0	-0.057	-0.035	57.625	-0.003	-0.003	0.000	0.000	0.000	0.000
59	B	59	VAL	0	0.014	0.004	56.272	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	60	CYS	0	-0.054	-0.039	58.720	-0.002	-0.002	0.000	0.000	0.000	0.000
61	B	61	GLY	0	0.051	0.027	61.513	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	62	ASN	0	-0.038	-0.007	62.514	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	63	PRO	0	-0.041	-0.018	64.886	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	64	ALA	0	0.031	0.015	67.952	0.000	0.000	0.000	0.000	0.000	0.000
65	B	65	VAL	0	-0.042	-0.019	69.888	0.000	0.000	0.000	0.000	0.000	0.000
66	B	66	LYS	1	0.790	0.892	69.472	-0.043	-0.043	0.000	0.000	0.000	0.000
67	B	67	HIS	0	0.036	0.031	73.935	0.000	0.000	0.000	0.000	0.000	0.000
68	B	68	VAL	0	0.024	0.003	77.791	0.000	0.000	0.000	0.000	0.000	0.000
69	B	69	LEU	0	0.009	0.037	80.943	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	70	THR	0	-0.013	-0.009	83.817	0.000	0.000	0.000	0.000	0.000	0.000
71	B	71	TRP	0	0.037	0.021	87.438	0.000	0.000	0.000	0.000	0.000	0.000
72	B	72	LYS	1	0.922	0.945	89.606	-0.026	-0.026	0.000	0.000	0.000	0.000
73	B	73	THR	0	0.027	0.027	93.389	0.000	0.000	0.000	0.000	0.000	0.000
74	B	74	THR	0	-0.005	-0.009	96.001	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	75	ASP	-1	-0.819	-0.902	90.696	0.026	0.026	0.000	0.000	0.000	0.000
76	B	76	ALA	0	-0.014	-0.012	93.914	0.000	0.000	0.000	0.000	0.000	0.000
77	B	77	ILE	0	0.005	-0.013	92.941	0.001	0.001	0.000	0.000	0.000	0.000
78	B	78	GLN	0	-0.011	-0.006	90.770	-0.001	-0.001	0.000	0.000	0.000	0.000
79	B	79	LYS	1	0.867	0.916	89.593	-0.027	-0.027	0.000	0.000	0.000	0.000
80	B	80	PRO	0	0.019	0.019	85.129	0.000	0.000	0.000	0.000	0.000	0.000
81	B	81	ILE	0	-0.017	-0.008	85.841	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	82	ALA	0	-0.016	-0.011	85.582	0.001	0.001	0.000	0.000	0.000	0.000
83	B	83	ASN	0	-0.039	-0.026	80.540	-0.001	-0.001	0.000	0.000	0.000	0.000
84	B	84	GLY	0	0.018	0.023	83.254	0.000	0.000	0.000	0.000	0.000	0.000
85	B	85	ASP	-1	-0.889	-0.952	83.640	0.028	0.028	0.000	0.000	0.000	0.000
86	B	86	ASP	-1	-0.844	-0.916	77.928	0.035	0.035	0.000	0.000	0.000	0.000
87	B	87	TRP	0	-0.038	-0.042	75.701	0.000	0.000	0.000	0.000	0.000	0.000
88	B	88	GLY	0	-0.018	-0.030	78.488	0.000	0.000	0.000	0.000	0.000	0.000
89	B	89	GLY	0	0.019	0.015	79.788	0.000	0.000	0.000	0.000	0.000	0.000
90	B	90	VAL	0	-0.007	-0.014	78.980	0.000	0.000	0.000	0.000	0.000	0.000
91	B	91	ILE	0	-0.008	0.007	74.551	0.000	0.000	0.000	0.000	0.000	0.000
92	B	92	PRO	0	0.034	0.028	72.115	0.000	0.000	0.000	0.000	0.000	0.000
93	B	93	VAL	0	-0.036	-0.004	70.424	0.001	0.001	0.000	0.000	0.000	0.000
94	B	94	GLY	0	0.021	-0.020	67.659	0.001	0.001	0.000	0.000	0.000	0.000
95	B	95	MET	0	-0.004	0.005	59.392	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	96	PRO	0	0.013	0.008	63.035	0.000	0.000	0.000	0.000	0.000	0.000
97	B	97	CYS	0	-0.061	-0.017	64.860	-0.002	-0.002	0.000	0.000	0.000	0.000
98	B	98	TYR	0	0.000	-0.033	67.372	0.001	0.001	0.000	0.000	0.000	0.000
99	B	99	SER	0	-0.031	-0.053	70.641	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	100	LYS	1	0.780	0.866	70.152	-0.038	-0.038	0.000	0.000	0.000	0.000
101	B	101	SER	0	0.024	0.027	71.979	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	102	ILE	0	0.021	-0.004	72.228	0.001	0.001	0.000	0.000	0.000	0.000
103	B	103	ARG	1	0.819	0.917	70.749	-0.035	-0.035	0.000	0.000	0.000	0.000
104	B	104	THR	0	-0.026	-0.036	72.786	0.001	0.001	0.000	0.000	0.000	0.000
105	B	105	ILE	0	-0.058	-0.012	71.156	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	106	LYS	1	0.965	0.973	75.500	-0.024	-0.024	0.000	0.000	0.000	0.000
107	B	107	ILE	0	-0.053	-0.018	71.327	0.001	0.001	0.000	0.000	0.000	0.000
108	B	108	SER	0	0.006	0.004	75.525	-0.001	-0.001	0.000	0.000	0.000	0.000
109	B	109	GLU	-1	-0.941	-0.973	78.532	0.022	0.022	0.000	0.000	0.000	0.000
110	B	110	THR	0	-0.044	-0.028	78.326	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	111	GLU	-1	-0.869	-0.914	72.443	0.030	0.030	0.000	0.000	0.000	0.000
112	B	112	ASN	0	0.005	-0.014	76.300	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	113	ARG	1	0.883	0.937	67.774	-0.032	-0.032	0.000	0.000	0.000	0.000
114	B	114	GLU	-1	-0.757	-0.848	72.543	0.032	0.032	0.000	0.000	0.000	0.000
115	B	115	THR	0	-0.049	-0.036	67.246	0.001	0.001	0.000	0.000	0.000	0.000
116	B	116	GLU	-1	-0.785	-0.863	67.584	0.041	0.041	0.000	0.000	0.000	0.000
117	B	117	VAL	0	-0.048	-0.028	67.700	0.001	0.001	0.000	0.000	0.000	0.000
118	B	118	ILE	0	0.032	0.013	65.044	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	119	ASP	-1	-0.816	-0.863	67.098	0.042	0.042	0.000	0.000	0.000	0.000
120	B	120	ALA	0	-0.024	-0.027	64.121	0.000	0.000	0.000	0.000	0.000	0.000
121	B	121	ALA	0	0.054	0.034	65.743	0.000	0.000	0.000	0.000	0.000	0.000
122	B	122	PRO	0	0.015	0.008	62.148	0.001	0.001	0.000	0.000	0.000	0.000
123	B	123	CYS	0	0.004	-0.003	61.367	0.001	0.001	0.000	0.000	0.000	0.000
124	B	124	GLU	-1	-0.708	-0.819	61.901	0.048	0.048	0.000	0.000	0.000	0.000
125	B	125	TYR	0	-0.024	-0.013	56.944	0.000	0.000	0.000	0.000	0.000	0.000
126	B	126	VAL	0	0.017	0.003	56.247	0.002	0.002	0.000	0.000	0.000	0.000
127	B	127	ALA	0	-0.010	-0.012	57.380	0.002	0.002	0.000	0.000	0.000	0.000
128	B	128	ASN	0	-0.048	-0.026	58.691	0.001	0.001	0.000	0.000	0.000	0.000
129	B	129	MET	0	0.002	-0.001	52.387	0.000	0.000	0.000	0.000	0.000	0.000
130	B	130	PHE	0	-0.030	0.004	51.350	0.004	0.004	0.000	0.000	0.000	0.000
131	B	131	SER	0	-0.006	-0.003	54.590	-0.003	-0.003	0.000	0.000	0.000	0.000
132	B	132	TYR	0	-0.050	-0.045	54.855	-0.004	-0.004	0.000	0.000	0.000	0.000
133	B	133	TRP	0	-0.010	0.004	57.461	0.003	0.003	0.000	0.000	0.000	0.000
134	B	134	ARG	1	0.893	0.929	59.834	-0.062	-0.062	0.000	0.000	0.000	0.000
135	B	135	ALA	0	0.013	0.016	60.769	0.002	0.002	0.000	0.000	0.000	0.000
136	B	136	THR	0	-0.041	-0.042	63.315	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	137	MET	0	-0.031	0.025	66.367	0.001	0.001	0.000	0.000	0.000	0.000
138	B	138	CYS	0	-0.079	-0.043	68.497	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	139	TYR	0	0.059	0.014	70.459	0.001	0.001	0.000	0.000	0.000	0.000
140	B	140	ARG	1	0.827	0.918	73.321	-0.041	-0.041	0.000	0.000	0.000	0.000
141	B	141	ILE	0	0.006	0.002	75.853	0.000	0.000	0.000	0.000	0.000	0.000
142	B	142	THR	0	0.005	-0.024	79.127	0.000	0.000	0.000	0.000	0.000	0.000
143	B	143	VAL	0	-0.027	-0.024	81.245	0.000	0.000	0.000	0.000	0.000	0.000
144	B	144	VAL	0	0.002	0.000	83.084	0.000	0.000	0.000	0.000	0.000	0.000
145	B	145	LYS	1	0.848	0.936	85.772	-0.030	-0.030	0.000	0.000	0.000	0.000
146	B	146	THR	0	0.010	-0.013	89.500	0.000	0.000	0.000	0.000	0.000	0.000
147	B	147	ALA	0	0.012	-0.014	92.289	0.000	0.000	0.000	0.000	0.000	0.000
148	B	148	PHE	0	-0.012	-0.003	94.092	0.000	0.000	0.000	0.000	0.000	0.000
149	B	149	HIS	0	0.006	0.026	92.773	0.000	0.000	0.000	0.000	0.000	0.000
150	B	150	THR	0	0.026	0.004	93.724	0.000	0.000	0.000	0.000	0.000	0.000
151	B	151	GLY	0	0.067	0.030	93.927	0.000	0.000	0.000	0.000	0.000	0.000
152	B	152	ARG	1	0.837	0.906	91.048	-0.027	-0.027	0.000	0.000	0.000	0.000
153	B	153	LEU	0	0.019	0.017	84.970	0.000	0.000	0.000	0.000	0.000	0.000
154	B	154	GLU	-1	-0.778	-0.841	85.855	0.031	0.031	0.000	0.000	0.000	0.000
155	B	155	ILE	0	-0.023	-0.009	80.031	0.000	0.000	0.000	0.000	0.000	0.000
156	B	156	PHE	0	-0.001	-0.011	81.804	0.000	0.000	0.000	0.000	0.000	0.000
157	B	157	PHE	0	0.020	0.000	73.621	0.000	0.000	0.000	0.000	0.000	0.000
158	B	158	GLU	-1	-0.845	-0.914	78.169	0.035	0.035	0.000	0.000	0.000	0.000
159	B	159	PRO	0	-0.043	-0.009	74.860	0.001	0.001	0.000	0.000	0.000	0.000
160	B	160	GLY	0	0.014	-0.013	74.650	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	161	VAL	0	-0.050	-0.028	74.343	0.001	0.001	0.000	0.000	0.000	0.000
162	B	162	ILE	0	-0.009	0.010	73.441	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	163	PRO	0	0.023	0.003	77.304	0.000	0.000	0.000	0.000	0.000	0.000
164	B	164	VAL	0	-0.032	-0.021	76.526	0.000	0.000	0.000	0.000	0.000	0.000
165	B	165	LYS	1	0.838	0.919	79.985	-0.029	-0.029	0.000	0.000	0.000	0.000
166	B	166	PRO	0	-0.008	-0.006	77.379	0.000	0.000	0.000	0.000	0.000	0.000
167	B	167	THR	0	0.007	0.010	77.684	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	168	VAL	0	0.012	0.005	77.099	0.001	0.001	0.000	0.000	0.000	0.000
169	B	169	ASN	0	-0.038	-0.040	74.133	0.001	0.001	0.000	0.000	0.000	0.000
170	B	170	ASN	0	0.065	0.018	73.647	0.002	0.002	0.000	0.000	0.000	0.000
171	B	171	ILE	0	-0.034	-0.021	73.106	0.000	0.000	0.000	0.000	0.000	0.000
172	B	172	GLY	0	0.067	0.066	76.173	0.001	0.001	0.000	0.000	0.000	0.000
173	B	173	PRO	0	-0.021	-0.013	78.897	0.000	0.000	0.000	0.000	0.000	0.000
174	B	174	ASP	-1	-0.852	-0.929	80.554	0.029	0.029	0.000	0.000	0.000	0.000
175	B	175	GLN	0	-0.016	-0.022	83.694	0.000	0.000	0.000	0.000	0.000	0.000
176	B	176	ASP	-1	-0.848	-0.915	85.990	0.027	0.027	0.000	0.000	0.000	0.000
177	B	177	GLN	0	-0.052	-0.030	84.928	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	178	LEU	0	-0.006	-0.011	82.152	0.000	0.000	0.000	0.000	0.000	0.000
179	B	179	THR	0	-0.009	-0.003	86.780	0.000	0.000	0.000	0.000	0.000	0.000
180	B	180	GLY	0	-0.001	-0.007	90.462	0.000	0.000	0.000	0.000	0.000	0.000
181	B	181	ALA	0	-0.057	-0.025	91.940	0.000	0.000	0.000	0.000	0.000	0.000
182	B	182	VAL	0	-0.051	-0.015	88.661	0.000	0.000	0.000	0.000	0.000	0.000
183	B	183	ALA	0	0.003	0.017	86.269	0.001	0.001	0.000	0.000	0.000	0.000
184	B	184	PRO	0	0.036	0.022	88.156	0.000	0.000	0.000	0.000	0.000	0.000
185	B	185	SER	0	-0.013	-0.026	86.284	0.000	0.000	0.000	0.000	0.000	0.000
186	B	186	ASP	-1	-0.912	-0.955	86.668	0.029	0.029	0.000	0.000	0.000	0.000
187	B	187	ASN	0	-0.023	-0.028	85.480	0.000	0.000	0.000	0.000	0.000	0.000
188	B	188	ASN	0	-0.047	-0.012	81.555	0.000	0.000	0.000	0.000	0.000	0.000
189	B	189	TYR	0	-0.006	-0.002	78.175	0.000	0.000	0.000	0.000	0.000	0.000
190	B	190	LYS	1	0.818	0.885	81.017	-0.032	-0.032	0.000	0.000	0.000	0.000
191	B	191	TYR	0	-0.058	-0.032	81.742	0.000	0.000	0.000	0.000	0.000	0.000
192	B	192	ILE	0	-0.014	-0.023	83.674	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	193	LEU	0	0.033	0.031	83.588	0.000	0.000	0.000	0.000	0.000	0.000
194	B	194	ASP	-1	-0.765	-0.859	86.744	0.027	0.027	0.000	0.000	0.000	0.000
195	B	195	LEU	0	-0.026	-0.005	88.696	0.000	0.000	0.000	0.000	0.000	0.000
196	B	196	THR	0	-0.033	-0.037	90.704	0.000	0.000	0.000	0.000	0.000	0.000
197	B	197	ASN	0	-0.143	-0.070	89.696	0.000	0.000	0.000	0.000	0.000	0.000
198	B	198	ASP	-1	-0.767	-0.852	85.214	0.033	0.033	0.000	0.000	0.000	0.000
199	B	199	THR	0	-0.044	-0.053	84.844	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	200	GLU	-1	-0.815	-0.868	78.019	0.038	0.038	0.000	0.000	0.000	0.000
201	B	201	VAL	0	0.027	0.035	79.533	0.000	0.000	0.000	0.000	0.000	0.000
202	B	202	THR	0	0.007	-0.012	73.304	0.001	0.001	0.000	0.000	0.000	0.000
203	B	203	ILE	0	-0.016	-0.007	75.361	0.000	0.000	0.000	0.000	0.000	0.000
204	B	204	ARG	1	0.832	0.878	66.514	-0.051	-0.051	0.000	0.000	0.000	0.000
205	B	205	VAL	0	-0.022	-0.013	71.175	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	206	PRO	0	0.004	-0.004	68.434	0.001	0.001	0.000	0.000	0.000	0.000
207	B	207	PHE	0	-0.015	0.001	64.070	-0.001	-0.001	0.000	0.000	0.000	0.000
208	B	208	VAL	0	-0.027	-0.008	67.450	0.001	0.001	0.000	0.000	0.000	0.000
209	B	209	SER	0	0.055	0.030	66.994	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	210	ASN	0	-0.010	-0.005	67.957	0.001	0.001	0.000	0.000	0.000	0.000
211	B	211	LYS	1	0.853	0.926	63.591	-0.049	-0.049	0.000	0.000	0.000	0.000
212	B	212	MET	0	-0.003	-0.004	57.659	0.000	0.000	0.000	0.000	0.000	0.000
213	B	213	PHE	0	0.012	0.006	56.458	0.001	0.001	0.000	0.000	0.000	0.000
214	B	214	LEU	0	-0.048	-0.002	61.264	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	215	LYS	1	0.891	0.940	61.349	-0.051	-0.051	0.000	0.000	0.000	0.000
216	B	216	THR	0	0.011	-0.036	58.578	-0.002	-0.002	0.000	0.000	0.000	0.000
217	B	217	ALA	0	-0.027	0.003	61.688	0.000	0.000	0.000	0.000	0.000	0.000
218	B	218	GLY	0	0.028	0.007	63.468	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	219	ILE	0	-0.004	-0.004	66.939	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	220	TYR	0	0.001	0.001	61.681	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	221	GLY	0	0.003	-0.001	66.282	0.000	0.000	0.000	0.000	0.000	0.000
222	B	222	ALA	0	-0.062	-0.019	67.778	-0.001	-0.001	0.000	0.000	0.000	0.000
223	B	223	ASN	0	-0.029	-0.018	70.465	-0.002	-0.002	0.000	0.000	0.000	0.000
224	B	224	SER	0	-0.009	-0.022	73.786	0.000	0.000	0.000	0.000	0.000	0.000
225	B	225	GLU	-1	-0.897	-0.947	72.866	0.033	0.033	0.000	0.000	0.000	0.000
226	B	226	ASN	0	-0.094	-0.041	67.300	0.002	0.002	0.000	0.000	0.000	0.000
227	B	227	ASN	0	0.036	0.015	70.973	0.001	0.001	0.000	0.000	0.000	0.000
228	B	228	TRP	0	0.033	0.010	64.551	0.001	0.001	0.000	0.000	0.000	0.000
229	B	229	ASN	0	-0.008	-0.031	64.904	0.002	0.002	0.000	0.000	0.000	0.000
230	B	230	PHE	0	0.047	0.053	67.041	0.002	0.002	0.000	0.000	0.000	0.000
231	B	231	HIS	0	0.063	0.031	69.388	0.002	0.002	0.000	0.000	0.000	0.000
232	B	232	GLU	-1	-0.848	-0.919	66.019	0.051	0.051	0.000	0.000	0.000	0.000
233	B	233	SER	0	-0.040	-0.023	65.460	0.003	0.003	0.000	0.000	0.000	0.000
234	B	234	PHE	0	-0.020	-0.009	66.466	0.001	0.001	0.000	0.000	0.000	0.000
235	B	235	SER	0	-0.054	-0.026	69.032	0.001	0.001	0.000	0.000	0.000	0.000
236	B	236	GLY	0	0.100	0.047	70.870	-0.001	-0.001	0.000	0.000	0.000	0.000
237	B	237	PHE	0	-0.035	-0.011	73.560	0.001	0.001	0.000	0.000	0.000	0.000
238	B	238	LEU	0	0.035	0.022	75.425	0.000	0.000	0.000	0.000	0.000	0.000
239	B	239	CYS	0	-0.047	-0.012	78.159	-0.001	-0.001	0.000	0.000	0.000	0.000
240	B	240	ILE	0	0.008	0.014	79.893	0.000	0.000	0.000	0.000	0.000	0.000
241	B	241	ARG	1	0.787	0.873	83.936	-0.031	-0.031	0.000	0.000	0.000	0.000
242	B	242	PRO	0	-0.006	0.009	87.755	0.000	0.000	0.000	0.000	0.000	0.000
243	B	243	VAL	0	0.014	0.004	89.948	0.000	0.000	0.000	0.000	0.000	0.000
244	B	244	THR	0	-0.071	-0.049	92.540	-0.001	-0.001	0.000	0.000	0.000	0.000
245	B	245	LYS	1	0.875	0.939	94.153	-0.023	-0.023	0.000	0.000	0.000	0.000
246	B	246	LEU	0	-0.015	0.020	92.013	0.000	0.000	0.000	0.000	0.000	0.000
247	B	247	MET	0	-0.037	-0.029	95.055	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	248	ALA	0	0.027	0.000	96.678	0.001	0.001	0.000	0.000	0.000	0.000
249	B	249	PRO	0	-0.020	-0.004	98.567	0.000	0.000	0.000	0.000	0.000	0.000
250	B	250	ASP	-1	-0.883	-0.936	100.248	0.020	0.020	0.000	0.000	0.000	0.000
251	B	251	THR	0	-0.043	-0.020	101.354	0.000	0.000	0.000	0.000	0.000	0.000
252	B	252	VAL	0	-0.049	-0.019	95.909	0.000	0.000	0.000	0.000	0.000	0.000
253	B	253	SER	0	-0.002	0.015	93.896	0.000	0.000	0.000	0.000	0.000	0.000
254	B	254	ASP	-1	-0.832	-0.917	95.775	0.024	0.024	0.000	0.000	0.000	0.000
255	B	255	ASN	0	-0.018	-0.028	91.001	0.001	0.001	0.000	0.000	0.000	0.000
256	B	256	VAL	0	0.005	0.009	88.752	0.000	0.000	0.000	0.000	0.000	0.000
257	B	257	SER	0	-0.011	-0.004	84.459	0.000	0.000	0.000	0.000	0.000	0.000
258	B	258	ILE	0	-0.022	-0.014	81.905	0.000	0.000	0.000	0.000	0.000	0.000
259	B	259	VAL	0	-0.015	0.003	77.523	0.000	0.000	0.000	0.000	0.000	0.000
260	B	260	VAL	0	-0.010	-0.003	75.741	0.000	0.000	0.000	0.000	0.000	0.000
261	B	261	TRP	0	-0.005	-0.019	72.094	0.001	0.001	0.000	0.000	0.000	0.000
262	B	262	LYS	1	0.801	0.892	67.777	-0.048	-0.048	0.000	0.000	0.000	0.000
263	B	263	TRP	0	-0.031	-0.028	66.164	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	264	ALA	0	-0.012	-0.016	63.576	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	265	GLU	-1	-0.700	-0.821	63.336	0.053	0.053	0.000	0.000	0.000	0.000
266	B	266	ASP	-1	-0.841	-0.896	61.604	0.057	0.057	0.000	0.000	0.000	0.000
267	B	267	VAL	0	-0.025	-0.007	58.229	0.000	0.000	0.000	0.000	0.000	0.000
268	B	268	VAL	0	-0.023	-0.009	55.823	0.003	0.003	0.000	0.000	0.000	0.000
269	B	269	VAL	0	-0.004	-0.004	53.697	-0.003	-0.003	0.000	0.000	0.000	0.000
270	B	270	VAL	0	-0.037	-0.019	52.877	0.004	0.004	0.000	0.000	0.000	0.000
271	B	271	GLU	-1	-0.737	-0.845	50.795	0.073	0.073	0.000	0.000	0.000	0.000
272	B	272	PRO	0	-0.024	-0.011	46.803	-0.002	-0.002	0.000	0.000	0.000	0.000
273	B	273	LYS	1	0.847	0.910	49.296	-0.071	-0.071	0.000	0.000	0.000	0.000
274	B	274	PRO	0	0.055	0.040	51.778	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	275	LEU	0	-0.043	-0.016	55.383	0.001	0.001	0.000	0.000	0.000	0.000
276	B	276	THR	0	-0.020	-0.008	58.070	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	277	SER	0	-0.034	-0.011	57.858	0.001	0.001	0.000	0.000	0.000	0.000
278	B	278	GLY	0	0.026	0.008	57.312	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	279	PRO	0	0.006	0.009	54.304	0.001	0.001	0.000	0.000	0.000	0.000
280	B	280	THR	0	0.012	0.014	54.960	-0.001	-0.001	0.000	0.000	0.000	0.000
281	B	281	GLN	0	-0.014	-0.004	56.483	0.002	0.002	0.000	0.000	0.000	0.000
282	B	282	VAL	0	0.014	0.011	58.012	-0.002	-0.002	0.000	0.000	0.000	0.000
283	B	283	TYR	0	0.048	0.011	60.598	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	284	ARG	1	0.912	0.944	59.105	-0.047	-0.047	0.000	0.000	0.000	0.000
285	B	285	PRO	0	-0.015	-0.013	64.285	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	286	PRO	0	0.007	0.015	67.516	0.000	0.000	0.000	0.000	0.000	0.000
287	B	287	PRO	0	-0.024	-0.012	67.754	-0.001	-0.001	0.000	0.000	0.000	0.000
288	B	288	THR	0	0.010	0.009	70.827	-0.001	-0.001	0.000	0.000	0.000	0.000
289	B	289	ALA	0	0.025	0.004	73.174	0.001	0.001	0.000	0.000	0.000	0.000
290	B	290	SER	0	0.005	-0.002	75.072	0.001	0.001	0.000	0.000	0.000	0.000
291	B	291	ALA	0	-0.001	0.018	70.126	0.000	0.000	0.000	0.000	0.000	0.000
292	B	292	ALA	0	0.050	0.021	67.899	0.001	0.001	0.000	0.000	0.000	0.000
293	B	293	VAL	0	-0.005	-0.006	65.463	0.000	0.000	0.000	0.000	0.000	0.000
294	B	294	GLU	-1	-0.889	-0.936	58.276	0.048	0.048	0.000	0.000	0.000	0.000
295	B	295	VAL	0	-0.030	-0.017	61.483	0.000	0.000	0.000	0.000	0.000	0.000
296	B	296	LEU	0	0.003	0.013	55.502	0.000	0.000	0.000	0.000	0.000	0.000
297	B	297	ASN	0	-0.039	-0.033	55.676	0.000	0.000	0.000	0.000	0.000	0.000
298	B	298	VAL	0	0.014	-0.007	54.087	0.002	0.002	0.000	0.000	0.000	0.000
299	B	299	GLU	-1	-0.910	-0.933	53.502	0.049	0.049	0.000	0.000	0.000	0.000
300	B	300	LEU	0	0.005	0.009	47.809	0.002	0.002	0.000	0.000	0.000	0.000
301	B	301	GLN	0	-0.052	-0.024	46.722	-0.005	-0.005	0.000	0.000	0.000	0.000

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