FMO DATABASE

FMODB ID: 4L9ZN

Calculation Name: 5KDO-B-Xray372

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-diphosphate

ligand 3-letter code: GDP

PDB ID: 5KDO

Chain ID: B

ChEMBL ID:

UniProt ID: P62871

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	339
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5201014.882781
FMO2-HF: Nuclear repulsion	5066605.090806
FMO2-HF: Total energy	-134409.791975
FMO2-MP2: Total energy	-134790.323046

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:2:SER)

Summations of interaction energy for fragment #1(B:2: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.
-22.269	-16.791	11.308	-7.993	-8.794	-0.042

Interaction energy analysis for fragmet #1(B:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / 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	4	LEU	0	0.018	0.009	2.453	-8.455	-4.354	1.353	-2.407	-3.048	0.017
4	B	5	ASP	-1	-0.821	-0.904	1.967	-18.706	-17.826	9.954	-5.424	-5.410	-0.059
5	B	6	GLN	0	-0.027	-0.010	3.959	1.180	1.677	0.001	-0.162	-0.336	0.000
6	B	7	LEU	0	0.060	0.032	5.920	0.538	0.538	0.000	0.000	0.000	0.000
7	B	8	ARG	1	0.842	0.916	5.373	3.373	3.373	0.000	0.000	0.000	0.000
8	B	9	GLN	0	-0.026	-0.019	8.001	0.107	0.107	0.000	0.000	0.000	0.000
9	B	10	GLU	-1	-0.921	-0.964	9.808	-0.280	-0.280	0.000	0.000	0.000	0.000
10	B	11	ALA	0	0.029	0.013	11.636	0.171	0.171	0.000	0.000	0.000	0.000
11	B	12	GLU	-1	-0.832	-0.905	12.632	-0.617	-0.617	0.000	0.000	0.000	0.000
12	B	13	GLN	0	-0.043	-0.014	13.988	0.068	0.068	0.000	0.000	0.000	0.000
13	B	14	LEU	0	0.002	-0.004	15.682	0.093	0.093	0.000	0.000	0.000	0.000
14	B	15	LYS	1	0.835	0.898	15.207	0.675	0.675	0.000	0.000	0.000	0.000
15	B	16	ASN	0	-0.040	-0.029	17.502	0.088	0.088	0.000	0.000	0.000	0.000
16	B	17	GLN	0	0.056	0.038	18.628	0.010	0.010	0.000	0.000	0.000	0.000
17	B	18	ILE	0	0.005	0.010	21.079	0.034	0.034	0.000	0.000	0.000	0.000
18	B	19	ARG	1	0.912	0.963	21.952	0.355	0.355	0.000	0.000	0.000	0.000
19	B	20	ASP	-1	-0.898	-0.950	23.394	-0.264	-0.264	0.000	0.000	0.000	0.000
20	B	21	ALA	0	-0.030	-0.015	25.838	0.022	0.022	0.000	0.000	0.000	0.000
21	B	22	ARG	1	0.807	0.883	25.827	0.225	0.225	0.000	0.000	0.000	0.000
22	B	23	LYS	1	0.894	0.942	28.879	0.167	0.167	0.000	0.000	0.000	0.000
23	B	24	ALA	0	-0.050	-0.027	30.113	0.013	0.013	0.000	0.000	0.000	0.000
24	B	25	CYS	0	-0.067	-0.027	31.818	0.014	0.014	0.000	0.000	0.000	0.000
25	B	26	ALA	0	-0.019	0.012	33.793	0.007	0.007	0.000	0.000	0.000	0.000
26	B	27	ASP	-1	-0.910	-0.957	35.470	-0.105	-0.105	0.000	0.000	0.000	0.000
27	B	28	ALA	0	-0.036	-0.013	38.486	0.003	0.003	0.000	0.000	0.000	0.000
28	B	29	THR	0	0.016	-0.005	38.167	-0.005	-0.005	0.000	0.000	0.000	0.000
29	B	30	LEU	0	0.040	0.008	40.449	0.006	0.006	0.000	0.000	0.000	0.000
30	B	31	SER	0	0.003	-0.004	42.556	0.005	0.005	0.000	0.000	0.000	0.000
31	B	32	GLN	0	0.037	0.026	42.270	0.000	0.000	0.000	0.000	0.000	0.000
32	B	33	ILE	0	-0.019	-0.002	44.237	0.005	0.005	0.000	0.000	0.000	0.000
33	B	34	THR	0	-0.023	-0.031	46.467	0.004	0.004	0.000	0.000	0.000	0.000
34	B	35	ASN	0	-0.001	0.012	48.722	0.001	0.001	0.000	0.000	0.000	0.000
35	B	36	ASN	0	-0.029	-0.027	50.222	0.000	0.000	0.000	0.000	0.000	0.000
36	B	37	ILE	0	-0.034	0.004	51.361	0.003	0.003	0.000	0.000	0.000	0.000
37	B	38	ASP	-1	-0.845	-0.914	53.595	-0.056	-0.056	0.000	0.000	0.000	0.000
38	B	39	PRO	0	-0.003	0.004	53.153	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	40	VAL	0	-0.037	-0.030	52.488	0.002	0.002	0.000	0.000	0.000	0.000
40	B	41	GLY	0	-0.003	0.018	55.037	0.002	0.002	0.000	0.000	0.000	0.000
41	B	42	ARG	1	0.936	0.954	55.267	0.055	0.055	0.000	0.000	0.000	0.000
42	B	43	ILE	0	0.030	0.018	53.109	0.003	0.003	0.000	0.000	0.000	0.000
43	B	44	GLN	0	-0.025	-0.018	55.233	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	45	MET	0	-0.003	0.013	53.275	0.002	0.002	0.000	0.000	0.000	0.000
45	B	46	ARG	1	0.947	0.960	57.754	0.045	0.045	0.000	0.000	0.000	0.000
46	B	47	THR	0	0.019	0.018	57.126	0.000	0.000	0.000	0.000	0.000	0.000
47	B	48	ARG	1	0.851	0.919	58.954	0.046	0.046	0.000	0.000	0.000	0.000
48	B	49	ARG	1	0.842	0.914	58.988	0.040	0.040	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.011	0.007	57.233	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	51	LEU	0	-0.011	0.005	54.766	0.002	0.002	0.000	0.000	0.000	0.000
51	B	52	ARG	1	1.025	1.010	55.969	0.040	0.040	0.000	0.000	0.000	0.000
52	B	53	GLY	0	-0.033	-0.041	56.637	0.002	0.002	0.000	0.000	0.000	0.000
53	B	54	HIS	0	0.010	0.035	50.606	0.001	0.001	0.000	0.000	0.000	0.000
54	B	55	LEU	0	-0.039	-0.031	52.697	0.001	0.001	0.000	0.000	0.000	0.000
55	B	56	ALA	0	-0.012	-0.003	48.527	0.000	0.000	0.000	0.000	0.000	0.000
56	B	57	LYS	1	0.937	0.984	43.608	0.072	0.072	0.000	0.000	0.000	0.000
57	B	58	ILE	0	0.022	0.020	46.178	0.000	0.000	0.000	0.000	0.000	0.000
58	B	59	TYR	0	-0.050	-0.018	40.107	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	60	ALA	0	0.046	0.032	42.207	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	61	MET	0	-0.026	-0.021	44.140	0.004	0.004	0.000	0.000	0.000	0.000
61	B	62	HIS	0	0.048	0.026	45.586	-0.004	-0.004	0.000	0.000	0.000	0.000
62	B	63	TRP	0	-0.014	-0.030	47.725	0.004	0.004	0.000	0.000	0.000	0.000
63	B	64	GLY	0	0.024	0.019	50.100	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	65	THR	0	0.016	-0.008	51.155	0.000	0.000	0.000	0.000	0.000	0.000
65	B	66	ASP	-1	-0.842	-0.913	53.353	-0.039	-0.039	0.000	0.000	0.000	0.000
66	B	67	SER	0	-0.038	-0.004	55.173	0.000	0.000	0.000	0.000	0.000	0.000
67	B	68	ARG	1	0.795	0.875	56.157	0.034	0.034	0.000	0.000	0.000	0.000
68	B	69	LEU	0	0.004	0.003	55.664	0.000	0.000	0.000	0.000	0.000	0.000
69	B	70	LEU	0	-0.019	0.004	51.770	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	71	VAL	0	-0.012	-0.006	48.281	0.002	0.002	0.000	0.000	0.000	0.000
71	B	72	SER	0	0.019	-0.008	48.551	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	73	ALA	0	0.027	0.012	45.184	0.003	0.003	0.000	0.000	0.000	0.000
73	B	74	SER	0	0.015	-0.017	46.345	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	75	GLN	0	0.039	0.027	40.423	0.002	0.002	0.000	0.000	0.000	0.000
75	B	76	ASP	-1	-0.785	-0.865	46.037	-0.048	-0.048	0.000	0.000	0.000	0.000
76	B	77	GLY	0	0.031	0.019	47.533	0.003	0.003	0.000	0.000	0.000	0.000
77	B	78	LYS	1	0.796	0.896	48.566	0.044	0.044	0.000	0.000	0.000	0.000
78	B	79	LEU	0	0.067	0.044	46.555	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	80	ILE	0	-0.071	-0.034	50.116	0.003	0.003	0.000	0.000	0.000	0.000
80	B	81	ILE	0	0.005	0.009	52.539	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	82	TRP	0	-0.017	-0.030	53.150	0.003	0.003	0.000	0.000	0.000	0.000
82	B	83	ASP	-1	-0.705	-0.792	57.174	-0.036	-0.036	0.000	0.000	0.000	0.000
83	B	84	SER	0	-0.023	-0.031	56.869	0.000	0.000	0.000	0.000	0.000	0.000
84	B	85	TYR	0	0.003	-0.002	58.930	0.001	0.001	0.000	0.000	0.000	0.000
85	B	86	THR	0	-0.043	-0.041	62.380	0.001	0.001	0.000	0.000	0.000	0.000
86	B	87	THR	0	-0.066	-0.030	60.492	0.000	0.000	0.000	0.000	0.000	0.000
87	B	88	ASN	0	-0.020	-0.012	61.022	0.000	0.000	0.000	0.000	0.000	0.000
88	B	89	LYS	1	0.876	0.948	57.884	0.037	0.037	0.000	0.000	0.000	0.000
89	B	90	VAL	0	-0.017	-0.006	58.337	0.001	0.001	0.000	0.000	0.000	0.000
90	B	91	HIS	0	0.045	0.014	55.657	0.001	0.001	0.000	0.000	0.000	0.000
91	B	92	ALA	0	0.005	-0.007	55.000	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	93	ILE	0	-0.003	0.016	50.955	0.002	0.002	0.000	0.000	0.000	0.000
93	B	94	PRO	0	-0.031	-0.014	51.667	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	95	LEU	0	0.004	-0.002	45.545	0.001	0.001	0.000	0.000	0.000	0.000
95	B	96	ARG	1	0.838	0.892	45.966	0.031	0.031	0.000	0.000	0.000	0.000
96	B	97	SER	0	-0.028	-0.022	41.323	0.000	0.000	0.000	0.000	0.000	0.000
97	B	98	SER	0	0.021	-0.003	44.351	0.000	0.000	0.000	0.000	0.000	0.000
98	B	99	TRP	0	0.003	0.006	39.752	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	100	VAL	0	-0.006	0.003	39.928	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	101	MET	0	-0.045	-0.027	34.809	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	102	THR	0	0.015	0.022	37.986	-0.002	-0.002	0.000	0.000	0.000	0.000
102	B	103	CYS	0	-0.039	-0.020	40.840	0.004	0.004	0.000	0.000	0.000	0.000
103	B	104	ALA	0	0.008	0.015	43.128	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	105	TYR	0	0.020	-0.007	45.186	0.003	0.003	0.000	0.000	0.000	0.000
105	B	106	ALA	0	0.006	0.013	47.338	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	107	PRO	0	0.024	0.000	47.127	0.001	0.001	0.000	0.000	0.000	0.000
107	B	108	SER	0	-0.022	-0.031	50.157	0.000	0.000	0.000	0.000	0.000	0.000
108	B	109	GLY	0	-0.007	0.000	52.334	0.001	0.001	0.000	0.000	0.000	0.000
109	B	110	ASN	0	-0.088	-0.086	52.813	0.001	0.001	0.000	0.000	0.000	0.000
110	B	111	TYR	0	-0.003	0.002	48.940	0.002	0.002	0.000	0.000	0.000	0.000
111	B	112	VAL	0	0.000	0.006	48.223	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	113	ALA	0	0.016	0.009	43.153	0.002	0.002	0.000	0.000	0.000	0.000
113	B	114	CYS	0	-0.034	-0.017	42.802	0.000	0.000	0.000	0.000	0.000	0.000
114	B	115	GLY	0	0.082	0.052	39.296	0.003	0.003	0.000	0.000	0.000	0.000
115	B	116	GLY	0	0.048	0.015	37.617	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	117	LEU	0	-0.004	-0.008	34.682	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	118	ASP	-1	-0.816	-0.885	36.053	-0.058	-0.058	0.000	0.000	0.000	0.000
118	B	119	ASN	0	-0.020	0.000	31.498	0.000	0.000	0.000	0.000	0.000	0.000
119	B	120	ILE	0	-0.054	-0.014	34.846	0.003	0.003	0.000	0.000	0.000	0.000
120	B	121	CYS	0	-0.030	-0.002	37.917	-0.003	-0.003	0.000	0.000	0.000	0.000
121	B	122	SER	0	0.021	0.007	39.652	0.004	0.004	0.000	0.000	0.000	0.000
122	B	123	ILE	0	0.012	0.007	42.409	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	124	TYR	0	-0.014	-0.038	45.814	0.004	0.004	0.000	0.000	0.000	0.000
124	B	125	ASN	0	0.053	0.021	49.612	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	126	LEU	0	-0.014	-0.012	52.650	0.000	0.000	0.000	0.000	0.000	0.000
126	B	127	LYS	1	0.869	0.950	55.406	0.031	0.031	0.000	0.000	0.000	0.000
127	B	128	THR	0	-0.015	-0.020	55.874	0.001	0.001	0.000	0.000	0.000	0.000
128	B	129	ARG	1	0.818	0.873	58.481	0.019	0.019	0.000	0.000	0.000	0.000
129	B	130	GLU	-1	-0.783	-0.865	62.344	-0.019	-0.019	0.000	0.000	0.000	0.000
130	B	131	GLY	0	-0.034	0.003	59.727	0.000	0.000	0.000	0.000	0.000	0.000
131	B	132	ASN	0	-0.025	-0.005	57.150	0.000	0.000	0.000	0.000	0.000	0.000
132	B	133	VAL	0	0.057	0.054	53.354	0.000	0.000	0.000	0.000	0.000	0.000
133	B	134	ARG	1	0.861	0.919	53.433	0.022	0.022	0.000	0.000	0.000	0.000
134	B	135	VAL	0	0.003	0.006	46.968	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	136	SER	0	-0.036	-0.013	48.369	0.003	0.003	0.000	0.000	0.000	0.000
136	B	137	ARG	1	0.836	0.900	42.828	0.026	0.026	0.000	0.000	0.000	0.000
137	B	138	GLU	-1	-0.804	-0.893	41.937	-0.034	-0.034	0.000	0.000	0.000	0.000
138	B	139	LEU	0	-0.028	0.015	38.350	0.003	0.003	0.000	0.000	0.000	0.000
139	B	140	ALA	0	0.043	0.010	36.232	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	141	GLY	0	0.017	-0.003	32.587	0.005	0.005	0.000	0.000	0.000	0.000
141	B	142	HIS	0	0.018	0.027	29.620	0.002	0.002	0.000	0.000	0.000	0.000
142	B	143	THR	0	-0.061	-0.044	26.759	0.002	0.002	0.000	0.000	0.000	0.000
143	B	144	GLY	0	-0.019	0.001	28.766	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	145	TYR	0	-0.043	-0.051	29.512	0.011	0.011	0.000	0.000	0.000	0.000
145	B	146	LEU	0	-0.025	-0.007	32.480	-0.005	-0.005	0.000	0.000	0.000	0.000
146	B	147	SER	0	-0.029	-0.041	32.258	0.004	0.004	0.000	0.000	0.000	0.000
147	B	148	CYS	0	-0.039	-0.013	35.031	0.004	0.004	0.000	0.000	0.000	0.000
148	B	149	CYS	0	-0.023	-0.003	36.565	0.003	0.003	0.000	0.000	0.000	0.000
149	B	150	ARG	1	0.875	0.922	39.022	0.069	0.069	0.000	0.000	0.000	0.000
150	B	151	PHE	0	-0.001	0.008	40.788	0.000	0.000	0.000	0.000	0.000	0.000
151	B	152	LEU	0	-0.001	0.009	39.657	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	153	ASP	-1	-0.813	-0.910	43.808	-0.033	-0.033	0.000	0.000	0.000	0.000
153	B	154	ASP	-1	-0.773	-0.857	46.152	-0.034	-0.034	0.000	0.000	0.000	0.000
154	B	155	ASN	0	-0.060	-0.029	46.224	0.002	0.002	0.000	0.000	0.000	0.000
155	B	156	GLN	0	-0.018	-0.007	41.386	0.000	0.000	0.000	0.000	0.000	0.000
156	B	157	ILE	0	-0.035	-0.019	39.730	-0.002	-0.002	0.000	0.000	0.000	0.000
157	B	158	VAL	0	0.040	0.031	34.985	0.001	0.001	0.000	0.000	0.000	0.000
158	B	159	THR	0	-0.023	-0.032	33.842	0.002	0.002	0.000	0.000	0.000	0.000
159	B	160	SER	0	0.024	-0.007	31.651	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	161	SER	0	0.003	-0.014	29.656	0.005	0.005	0.000	0.000	0.000	0.000
161	B	162	GLY	0	0.084	0.041	28.493	-0.011	-0.011	0.000	0.000	0.000	0.000
162	B	163	ASP	-1	-0.774	-0.839	25.513	-0.110	-0.110	0.000	0.000	0.000	0.000
163	B	164	THR	0	-0.067	-0.025	21.848	-0.008	-0.008	0.000	0.000	0.000	0.000
164	B	165	THR	0	-0.065	-0.053	24.629	0.000	0.000	0.000	0.000	0.000	0.000
165	B	166	CYS	0	0.002	-0.001	26.856	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	167	ALA	0	-0.012	-0.002	29.789	0.003	0.003	0.000	0.000	0.000	0.000
167	B	168	LEU	0	0.007	0.003	32.447	-0.003	-0.003	0.000	0.000	0.000	0.000
168	B	169	TRP	0	-0.050	-0.039	34.316	0.006	0.006	0.000	0.000	0.000	0.000
169	B	170	ASP	-1	-0.773	-0.849	38.130	-0.025	-0.025	0.000	0.000	0.000	0.000
170	B	171	ILE	0	-0.035	-0.039	41.156	0.001	0.001	0.000	0.000	0.000	0.000
171	B	172	GLU	-1	-0.960	-0.964	43.668	-0.016	-0.016	0.000	0.000	0.000	0.000
172	B	173	THR	0	-0.038	-0.057	41.473	0.002	0.002	0.000	0.000	0.000	0.000
173	B	174	GLY	0	-0.060	-0.035	41.393	0.001	0.001	0.000	0.000	0.000	0.000
174	B	175	GLN	0	-0.022	-0.005	36.402	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	176	GLN	0	0.016	0.001	30.329	-0.007	-0.007	0.000	0.000	0.000	0.000
176	B	177	THR	0	0.008	0.008	34.191	0.004	0.004	0.000	0.000	0.000	0.000
177	B	178	THR	0	-0.042	-0.023	30.853	0.002	0.002	0.000	0.000	0.000	0.000
178	B	179	THR	0	-0.003	0.001	27.199	0.001	0.001	0.000	0.000	0.000	0.000
179	B	180	PHE	0	-0.019	-0.003	27.568	0.004	0.004	0.000	0.000	0.000	0.000
180	B	181	THR	0	0.043	0.018	22.142	-0.005	-0.005	0.000	0.000	0.000	0.000
181	B	182	GLY	0	0.039	-0.004	21.406	0.006	0.006	0.000	0.000	0.000	0.000
182	B	183	HIS	0	-0.066	-0.028	21.874	-0.004	-0.004	0.000	0.000	0.000	0.000
183	B	184	THR	0	-0.070	-0.050	17.761	-0.009	-0.009	0.000	0.000	0.000	0.000
184	B	185	GLY	0	0.037	0.014	20.326	-0.024	-0.024	0.000	0.000	0.000	0.000
185	B	186	ASP	-1	-0.836	-0.888	23.205	-0.157	-0.157	0.000	0.000	0.000	0.000
186	B	187	VAL	0	-0.005	0.007	26.840	-0.005	-0.005	0.000	0.000	0.000	0.000
187	B	188	MET	0	0.003	0.039	28.899	0.013	0.013	0.000	0.000	0.000	0.000
188	B	189	SER	0	0.003	-0.008	32.106	0.012	0.012	0.000	0.000	0.000	0.000
189	B	190	LEU	0	0.009	-0.008	33.128	-0.007	-0.007	0.000	0.000	0.000	0.000
190	B	191	SER	0	-0.024	-0.001	35.350	0.006	0.006	0.000	0.000	0.000	0.000
191	B	192	LEU	0	0.011	0.003	37.265	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	193	ALA	0	0.040	0.020	38.882	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	194	PRO	0	-0.035	-0.029	40.490	0.004	0.004	0.000	0.000	0.000	0.000
194	B	195	ASP	-1	-0.812	-0.885	41.839	-0.056	-0.056	0.000	0.000	0.000	0.000
195	B	196	THR	0	-0.089	-0.051	41.404	0.004	0.004	0.000	0.000	0.000	0.000
196	B	197	ARG	1	0.883	0.934	39.747	0.049	0.049	0.000	0.000	0.000	0.000
197	B	198	LEU	0	0.010	0.012	34.711	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	199	PHE	0	-0.011	-0.007	31.794	0.003	0.003	0.000	0.000	0.000	0.000
199	B	200	VAL	0	0.000	0.008	32.718	-0.004	-0.004	0.000	0.000	0.000	0.000
200	B	201	SER	0	0.012	-0.006	29.015	0.009	0.009	0.000	0.000	0.000	0.000
201	B	202	GLY	0	0.022	0.010	29.478	-0.007	-0.007	0.000	0.000	0.000	0.000
202	B	203	ALA	0	0.001	0.008	26.110	0.011	0.011	0.000	0.000	0.000	0.000
203	B	204	CYS	0	0.001	-0.012	25.920	-0.001	-0.001	0.000	0.000	0.000	0.000
204	B	205	ASP	-1	-0.756	-0.826	21.566	-0.255	-0.255	0.000	0.000	0.000	0.000
205	B	206	ALA	0	-0.008	0.002	23.145	-0.019	-0.019	0.000	0.000	0.000	0.000
206	B	207	SER	0	-0.084	-0.056	23.800	0.009	0.009	0.000	0.000	0.000	0.000
207	B	208	ALA	0	0.039	0.003	25.905	0.015	0.015	0.000	0.000	0.000	0.000
208	B	209	LYS	1	0.818	0.916	22.292	0.213	0.213	0.000	0.000	0.000	0.000
209	B	210	LEU	0	0.008	0.013	28.587	0.011	0.011	0.000	0.000	0.000	0.000
210	B	211	TRP	0	-0.018	-0.019	25.277	-0.005	-0.005	0.000	0.000	0.000	0.000
211	B	212	ASP	-1	-0.775	-0.887	31.310	-0.059	-0.059	0.000	0.000	0.000	0.000
212	B	213	VAL	0	-0.006	-0.002	33.139	0.002	0.002	0.000	0.000	0.000	0.000
213	B	214	ARG	1	0.810	0.900	35.773	0.043	0.043	0.000	0.000	0.000	0.000
214	B	215	GLU	-1	-0.823	-0.901	31.874	-0.049	-0.049	0.000	0.000	0.000	0.000
215	B	216	GLY	0	0.017	0.019	30.321	0.002	0.002	0.000	0.000	0.000	0.000
216	B	217	MET	0	-0.046	-0.018	27.244	-0.010	-0.010	0.000	0.000	0.000	0.000
217	B	218	CYS	0	-0.020	-0.003	25.087	-0.005	-0.005	0.000	0.000	0.000	0.000
218	B	219	ARG	1	0.789	0.865	26.666	0.075	0.075	0.000	0.000	0.000	0.000
219	B	220	GLN	0	-0.037	-0.045	27.295	0.004	0.004	0.000	0.000	0.000	0.000
220	B	221	THR	0	0.025	0.010	22.934	-0.002	-0.002	0.000	0.000	0.000	0.000
221	B	222	PHE	0	-0.009	0.008	25.933	-0.011	-0.011	0.000	0.000	0.000	0.000
222	B	223	THR	0	0.010	-0.018	23.440	-0.011	-0.011	0.000	0.000	0.000	0.000
223	B	224	GLY	0	0.015	-0.006	26.675	0.009	0.009	0.000	0.000	0.000	0.000
224	B	225	HIS	1	0.775	0.886	28.667	0.168	0.168	0.000	0.000	0.000	0.000
225	B	226	GLU	-1	-0.882	-0.930	26.961	-0.218	-0.218	0.000	0.000	0.000	0.000
226	B	227	SER	0	-0.033	-0.017	26.857	-0.010	-0.010	0.000	0.000	0.000	0.000
227	B	228	ASP	-1	-0.778	-0.882	27.905	-0.201	-0.201	0.000	0.000	0.000	0.000
228	B	229	ILE	0	-0.083	-0.019	28.822	0.013	0.013	0.000	0.000	0.000	0.000
229	B	230	ASN	0	-0.045	-0.040	31.045	0.000	0.000	0.000	0.000	0.000	0.000
230	B	231	ALA	0	-0.036	-0.017	33.733	0.009	0.009	0.000	0.000	0.000	0.000
231	B	232	ILE	0	0.003	-0.001	32.845	-0.006	-0.006	0.000	0.000	0.000	0.000
232	B	233	CYS	0	-0.043	-0.010	36.417	0.006	0.006	0.000	0.000	0.000	0.000
233	B	234	PHE	0	0.043	0.022	37.014	-0.004	-0.004	0.000	0.000	0.000	0.000
234	B	235	PHE	0	-0.031	-0.004	40.293	0.004	0.004	0.000	0.000	0.000	0.000
235	B	236	PRO	0	0.012	-0.010	42.848	0.001	0.001	0.000	0.000	0.000	0.000
236	B	237	ASN	0	-0.005	0.002	43.612	0.001	0.001	0.000	0.000	0.000	0.000
237	B	238	GLY	0	0.016	0.006	41.624	0.001	0.001	0.000	0.000	0.000	0.000
238	B	239	ASN	0	-0.056	-0.036	39.939	-0.002	-0.002	0.000	0.000	0.000	0.000
239	B	240	ALA	0	0.026	0.021	38.035	-0.005	-0.005	0.000	0.000	0.000	0.000
240	B	241	PHE	0	-0.010	0.002	31.880	0.007	0.007	0.000	0.000	0.000	0.000
241	B	242	ALA	0	0.017	0.018	37.372	-0.005	-0.005	0.000	0.000	0.000	0.000
242	B	243	THR	0	0.010	0.006	32.769	-0.002	-0.002	0.000	0.000	0.000	0.000
243	B	244	GLY	0	0.032	0.003	35.536	0.003	0.003	0.000	0.000	0.000	0.000
244	B	245	SER	0	-0.051	-0.037	31.226	-0.004	-0.004	0.000	0.000	0.000	0.000
245	B	246	ASP	-1	-0.778	-0.901	31.629	-0.137	-0.137	0.000	0.000	0.000	0.000
246	B	247	ASP	-1	-0.784	-0.820	30.985	-0.169	-0.169	0.000	0.000	0.000	0.000
247	B	248	ALA	0	-0.005	0.002	32.989	0.004	0.004	0.000	0.000	0.000	0.000
248	B	249	THR	0	-0.050	-0.044	34.176	0.008	0.008	0.000	0.000	0.000	0.000
249	B	250	CYS	0	-0.014	-0.010	36.143	0.001	0.001	0.000	0.000	0.000	0.000
250	B	251	ARG	1	0.751	0.851	31.389	0.176	0.176	0.000	0.000	0.000	0.000
251	B	252	LEU	0	-0.034	-0.002	36.484	0.003	0.003	0.000	0.000	0.000	0.000
252	B	253	PHE	0	0.018	0.009	30.597	-0.007	-0.007	0.000	0.000	0.000	0.000
253	B	254	ASP	-1	-0.768	-0.867	35.085	-0.091	-0.091	0.000	0.000	0.000	0.000
254	B	255	LEU	0	0.005	-0.006	33.849	-0.007	-0.007	0.000	0.000	0.000	0.000
255	B	256	ARG	1	0.793	0.878	33.985	0.085	0.085	0.000	0.000	0.000	0.000
256	B	257	ALA	0	0.011	0.011	35.118	-0.001	-0.001	0.000	0.000	0.000	0.000
257	B	258	ASP	-1	-0.813	-0.858	28.503	-0.186	-0.186	0.000	0.000	0.000	0.000
258	B	259	GLN	0	-0.065	-0.052	29.911	-0.022	-0.022	0.000	0.000	0.000	0.000
259	B	260	GLU	-1	-0.817	-0.903	31.742	-0.152	-0.152	0.000	0.000	0.000	0.000
260	B	261	LEU	0	-0.047	-0.030	33.723	0.003	0.003	0.000	0.000	0.000	0.000
261	B	262	MET	0	-0.064	-0.025	37.326	0.006	0.006	0.000	0.000	0.000	0.000
262	B	263	THR	0	0.048	0.017	35.420	-0.003	-0.003	0.000	0.000	0.000	0.000
263	B	264	TYR	0	-0.101	-0.068	37.911	0.006	0.006	0.000	0.000	0.000	0.000
264	B	265	SER	0	0.046	0.015	38.276	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	266	HIS	0	0.022	0.007	40.845	0.006	0.006	0.000	0.000	0.000	0.000
266	B	267	ASP	-1	-0.848	-0.923	41.144	-0.111	-0.111	0.000	0.000	0.000	0.000
267	B	268	ASN	0	-0.111	-0.065	42.141	0.001	0.001	0.000	0.000	0.000	0.000
268	B	269	ILE	0	-0.080	-0.033	40.867	0.003	0.003	0.000	0.000	0.000	0.000
269	B	270	ILE	0	0.036	0.021	38.190	-0.005	-0.005	0.000	0.000	0.000	0.000
270	B	271	CYS	0	-0.043	-0.013	38.006	-0.001	-0.001	0.000	0.000	0.000	0.000
271	B	272	GLY	0	0.089	0.056	36.521	-0.002	-0.002	0.000	0.000	0.000	0.000
272	B	273	ILE	0	-0.083	-0.031	36.788	0.009	0.009	0.000	0.000	0.000	0.000
273	B	274	THR	0	0.001	-0.022	37.019	-0.005	-0.005	0.000	0.000	0.000	0.000
274	B	275	SER	0	-0.019	-0.029	38.806	0.002	0.002	0.000	0.000	0.000	0.000
275	B	276	VAL	0	0.024	0.005	38.628	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	277	SER	0	-0.002	-0.009	41.524	0.003	0.003	0.000	0.000	0.000	0.000
277	B	278	PHE	0	0.027	0.021	41.048	0.000	0.000	0.000	0.000	0.000	0.000
278	B	279	SER	0	0.010	0.008	45.870	0.002	0.002	0.000	0.000	0.000	0.000
279	B	280	LYS	1	0.928	0.949	48.921	0.049	0.049	0.000	0.000	0.000	0.000
280	B	281	SER	0	-0.025	-0.013	50.869	0.000	0.000	0.000	0.000	0.000	0.000
281	B	282	GLY	0	0.009	0.006	47.154	0.000	0.000	0.000	0.000	0.000	0.000
282	B	283	ARG	1	0.740	0.827	47.051	0.063	0.063	0.000	0.000	0.000	0.000
283	B	284	LEU	0	-0.010	-0.004	48.510	-0.001	-0.001	0.000	0.000	0.000	0.000
284	B	285	LEU	0	0.023	0.016	40.786	0.001	0.001	0.000	0.000	0.000	0.000
285	B	286	LEU	0	-0.029	-0.017	45.470	0.001	0.001	0.000	0.000	0.000	0.000
286	B	287	ALA	0	0.093	0.032	41.539	-0.002	-0.002	0.000	0.000	0.000	0.000
287	B	288	GLY	0	0.017	0.019	42.705	0.004	0.004	0.000	0.000	0.000	0.000
288	B	289	TYR	0	0.055	0.027	41.109	-0.004	-0.004	0.000	0.000	0.000	0.000
289	B	290	ASP	-1	-0.761	-0.872	38.675	-0.104	-0.104	0.000	0.000	0.000	0.000
290	B	291	ASP	-1	-0.833	-0.916	42.222	-0.084	-0.084	0.000	0.000	0.000	0.000
291	B	292	PHE	0	-0.065	-0.019	45.143	0.004	0.004	0.000	0.000	0.000	0.000
292	B	293	ASN	0	-0.095	-0.050	46.844	0.008	0.008	0.000	0.000	0.000	0.000
293	B	294	CYS	0	-0.056	-0.026	46.305	-0.002	-0.002	0.000	0.000	0.000	0.000
294	B	295	ASN	0	-0.026	-0.005	44.788	0.005	0.005	0.000	0.000	0.000	0.000
295	B	296	VAL	0	-0.004	-0.015	46.334	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	297	TRP	0	0.013	0.005	43.576	0.001	0.001	0.000	0.000	0.000	0.000
297	B	298	ASP	-1	-0.733	-0.850	47.077	-0.070	-0.070	0.000	0.000	0.000	0.000
298	B	299	ALA	0	0.013	0.002	44.932	-0.004	-0.004	0.000	0.000	0.000	0.000
299	B	300	LEU	0	-0.004	0.002	44.591	-0.003	-0.003	0.000	0.000	0.000	0.000
300	B	301	LYS	1	0.812	0.917	46.818	0.071	0.071	0.000	0.000	0.000	0.000
301	B	302	ALA	0	0.057	0.032	42.857	-0.002	-0.002	0.000	0.000	0.000	0.000
302	B	303	ASP	-1	-0.877	-0.927	44.657	-0.079	-0.079	0.000	0.000	0.000	0.000
303	B	304	ARG	1	0.881	0.934	46.882	0.080	0.080	0.000	0.000	0.000	0.000
304	B	305	ALA	0	-0.009	-0.005	48.362	0.003	0.003	0.000	0.000	0.000	0.000
305	B	306	GLY	0	-0.023	-0.013	50.598	0.004	0.004	0.000	0.000	0.000	0.000
306	B	307	VAL	0	-0.005	-0.003	49.500	-0.004	-0.004	0.000	0.000	0.000	0.000
307	B	308	LEU	0	-0.044	-0.021	50.718	0.004	0.004	0.000	0.000	0.000	0.000
308	B	309	ALA	0	0.053	0.034	51.095	-0.002	-0.002	0.000	0.000	0.000	0.000
309	B	310	GLY	0	-0.036	-0.033	52.782	0.003	0.003	0.000	0.000	0.000	0.000
310	B	311	HIS	0	-0.057	-0.034	50.280	0.002	0.002	0.000	0.000	0.000	0.000
311	B	312	ASP	-1	-0.897	-0.938	51.880	-0.056	-0.056	0.000	0.000	0.000	0.000
312	B	313	ASN	0	-0.069	-0.062	46.200	-0.003	-0.003	0.000	0.000	0.000	0.000
313	B	314	ARG	1	0.881	0.927	37.438	0.105	0.105	0.000	0.000	0.000	0.000
314	B	315	VAL	0	0.012	0.021	44.911	0.003	0.003	0.000	0.000	0.000	0.000
315	B	316	SER	0	-0.028	-0.008	42.416	-0.003	-0.003	0.000	0.000	0.000	0.000
316	B	317	CYS	0	-0.036	-0.008	42.100	-0.001	-0.001	0.000	0.000	0.000	0.000
317	B	318	LEU	0	-0.002	-0.002	44.340	0.004	0.004	0.000	0.000	0.000	0.000
318	B	319	GLY	0	0.054	0.026	45.312	-0.002	-0.002	0.000	0.000	0.000	0.000
319	B	320	VAL	0	-0.048	-0.012	47.478	0.003	0.003	0.000	0.000	0.000	0.000
320	B	321	THR	0	-0.049	-0.031	49.914	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	322	ASP	-1	-0.784	-0.897	50.369	-0.052	-0.052	0.000	0.000	0.000	0.000
322	B	323	ASP	-1	-0.840	-0.907	52.590	-0.045	-0.045	0.000	0.000	0.000	0.000
323	B	324	GLY	0	-0.035	-0.029	53.669	0.000	0.000	0.000	0.000	0.000	0.000
324	B	325	MET	0	-0.069	-0.023	54.669	0.000	0.000	0.000	0.000	0.000	0.000
325	B	326	ALA	0	-0.047	-0.034	55.544	0.001	0.001	0.000	0.000	0.000	0.000
326	B	327	VAL	0	0.019	0.026	49.734	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	328	ALA	0	-0.006	-0.006	50.672	0.003	0.003	0.000	0.000	0.000	0.000
328	B	329	THR	0	0.018	-0.004	48.832	-0.002	-0.002	0.000	0.000	0.000	0.000
329	B	330	GLY	0	0.034	-0.003	47.999	0.004	0.004	0.000	0.000	0.000	0.000
330	B	331	SER	0	-0.003	0.000	46.843	-0.005	-0.005	0.000	0.000	0.000	0.000
331	B	332	TRP	0	0.024	-0.004	40.126	0.002	0.002	0.000	0.000	0.000	0.000
332	B	333	ASP	-1	-0.762	-0.857	46.896	-0.059	-0.059	0.000	0.000	0.000	0.000
333	B	334	SER	0	-0.073	-0.015	50.134	0.004	0.004	0.000	0.000	0.000	0.000
334	B	335	PHE	0	-0.051	-0.036	51.719	0.004	0.004	0.000	0.000	0.000	0.000
335	B	336	LEU	0	0.054	0.023	49.781	-0.003	-0.003	0.000	0.000	0.000	0.000
336	B	337	LYS	1	0.836	0.922	52.876	0.054	0.054	0.000	0.000	0.000	0.000
337	B	338	ILE	0	0.012	0.021	53.586	-0.002	-0.002	0.000	0.000	0.000	0.000
338	B	339	TRP	0	0.006	-0.013	52.970	0.003	0.003	0.000	0.000	0.000	0.000
339	B	340	ASN	0	0.041	0.038	55.878	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:SER)